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Dimethylamine

Odors

Receptor Interaction

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

General Information

Common Name: Dimethylamine
IUPAC Name: N-methylmethanamine
Molecular Formula: C2H7N
SMILES: CNC
Inchi: 1S/C2H7N/c1-3-2/h3H,1-2H3
Inchi Key: ROSDSFDQCJNGOL-UHFFFAOYSA-N
Cas No: 124-40-3

Functional Group

Amines

Drug Likeness

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

Cross References

PubChem: 674
Zinc: ZINC15633213
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 45.08
Mass (g/mol) 45.058
Molar Refractivity 14.53
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings
TPSA 12.03
Hetero Atoms 1
Heavy Atoms 3
Aromatic Heavy Atoms 0
Melting Point (°C) 6.00 to 7.00
Boiling Point (°C@760.00mm Hg) 6.80 
Vapor Pressure (mmHg@25.00 °C) 1520.28
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -0.164
iLOGP 1.24
XLOGP3 -0.20
WLOGP -0.16
MLOGP -0.23
ESOL Log S 0.01
ESOL Solubility (mg/ml) 45.8
ESOL Solubility (mol/l) 1.02
ESOL Class: esol_class Highly soluble
Ali Log S 0.40
Ali Solubility (mg/ml) 114
Ali Solubility (mol/l) 2.53
Ali Class Highly soluble
Silicos-IT LogSw -0.48
Silicos-IT Solubility (mg/ml) 15.1
Silicos-IT Solubility (mol/l) 0.33
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.72
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.313
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.594
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