benzyl(methyl)[3-(methylamino)propyl]amine

• ChemBase ID: 24466
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: N(Cc1ccccc1)(CCCNC)C
• Canonical SMILES: CNCCCN(Cc1ccccc1)C
• InChI: InChI=1S/C12H20N2/c1-13-9-6-10-14(2)11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3
• InChIKey: CDRZWWQEJJUXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(methyl)[3-(methylamino)propyl]amine
• IUPAC Traditional name: benzyl(methyl)[3-(methylamino)propyl]amine
• Synonyms: N1-Benzyl-N1,N3-dimethyl-1,3-propanediamine

Database IDs

• MDL Number: MFCD10687352
• PubChem SID: 160987773
• PubChem CID: 13544698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8788419
• LogD (pH = 7.4): -1.7835906
• Log P: 1.6101989
• Molar Refractivity: 62.1905 cm^3
• Polarizability: 24.497896 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false