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2-Methylbutylamine

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high

General Information

Common Name: 2-Methylbutylamine
IUPAC Name: 2-methylbutan-1-amine
Molecular Formula: C5H13N
SMILES: CCC(C)CN
Inchi: 1S/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3
Inchi Key: VJROPLWGFCORRM-UHFFFAOYSA-N
Cas No: 96-15-1

Functional Group

Alkanes
Amines

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7283
Zinc: ZINC2041176
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 87.16
Mass (g/mol) 87.105
Molar Refractivity 28.86
Net Charge 1
HBD 1
HBA 1
Rt Bonds 2
Rings
TPSA 26.02
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 92.00 to 96.00
Vapor Pressure (mmHg@25.00 °C) 52.428001
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.991
iLOGP 1.76
XLOGP3 0.97
WLOGP 0.99
MLOGP 1.16
ESOL Log S -0.86
ESOL Solubility (mg/ml) 12
ESOL Solubility (mol/l) 0.138
ESOL Class: esol_class Very soluble
Ali Log S -1.10
Ali Solubility (mg/ml) 6.86
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -1.05
Silicos-IT Solubility (mg/ml) 7.77
Silicos-IT Solubility (mol/l) 0.09
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.492
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.332
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0