benzyl[3-(methylamino)propyl]amine

• ChemBase ID: 24426
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: N(CCCNC)Cc1ccccc1
• Canonical SMILES: CNCCCNCc1ccccc1
• InChI: InChI=1S/C11H18N2/c1-12-8-5-9-13-10-11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10H2,1H3
• InChIKey: NRVBOBHGAXKYOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07408110
• PubChem SID: 160987733
• PubChem CID: 4719954

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.5424504
• LogD (pH = 7.4): -2.4749494
• Log P: 1.2271509
• Molar Refractivity: 56.8958 cm^3
• Polarizability: 22.650887 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false