(2-aminoethyl)(benzyl)ethylamine

• ChemBase ID: 35747
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: N(Cc1ccccc1)(CCN)CC
• Canonical SMILES: NCCN(Cc1ccccc1)CC
• InChI: InChI=1S/C11H18N2/c1-2-13(9-8-12)10-11-6-4-3-5-7-11/h3-7H,2,8-10,12H2,1H3
• InChIKey: CMMJQXIVCKIUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)(benzyl)ethylamine
• IUPAC Traditional name: (2-aminoethyl)(benzyl)ethylamine
• Synonyms: N-(2-Aminoethyl)-N-benzyl-N-ethylamine

Database IDs

• MDL Number: MFCD03727288
• PubChem SID: 160999054
• PubChem CID: 12861862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.01207
• LogD (pH = 7.4): -0.77280766
• Log P: 1.4744667
• Molar Refractivity: 57.2991 cm^3
• Polarizability: 22.650852 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false