(3-{[ethyl(methyl)amino]methyl}phenyl)methanamine

• ChemBase ID: 262665
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: c1(CN(CC)C)cc(CN)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)CN)C
• InChI: InChI=1S/C11H18N2/c1-3-13(2)9-11-6-4-5-10(7-11)8-12/h4-7H,3,8-9,12H2,1-2H3
• InChIKey: MMVYYDUAJBMSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[ethyl(methyl)amino]methyl}phenyl)methanamine
• IUPAC Traditional name: (3-{[ethyl(methyl)amino]methyl}phenyl)methanamine
• Synonyms: (3-{[ethyl(methyl)amino]methyl}phenyl)methanamine

Database IDs

• MDL Number: MFCD11619508
• PubChem SID: 164318575
• PubChem CID: 43248741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.850661
• LogD (pH = 7.4): -2.375805
• Log P: 1.397219
• Molar Refractivity: 57.8227 cm^3
• Polarizability: 22.645699 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.457

Product Information

• Purity: 95%