{3-[(dimethylamino)methyl]phenyl}methanamine

• ChemBase ID: 18032
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: c1(CN(C)C)cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)CN(C)C
• InChI: InChI=1S/C10H16N2/c1-12(2)8-10-5-3-4-9(6-10)7-11/h3-6H,7-8,11H2,1-2H3
• InChIKey: VOVDYPSBXVIIAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(dimethylamino)methyl]phenyl}methanamine
• IUPAC Traditional name: {3-[(dimethylamino)methyl]phenyl}methanamine
• Synonyms: 3-Dimethylaminomethyl-benzylamine; 1-[3-(aminomethyl)phenyl]-N,N-dimethylmethanamine

Database IDs

• CAS Number: 246258-97-9
• MDL Number: MFCD07801142
• PubChem SID: 160981339
• PubChem CID: 16228070

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.0704556
• LogD (pH = 7.4): -2.4671872
• Log P: 1.040411
• Molar Refractivity: 53.0741 cm^3
• Polarizability: 20.798658 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false