[(4-methylphenyl)methyl](propyl)amine

• ChemBase ID: 244657
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: N(Cc1ccc(cc1)C)CCC
• Canonical SMILES: CCCNCc1ccc(cc1)C
• InChI: InChI=1S/C11H17N/c1-3-8-12-9-11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3
• InChIKey: KEPDRVSVMRMGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methylphenyl)methyl](propyl)amine
• IUPAC Traditional name: P-methylbenzyl-propylamine
• Synonyms: N-(4-methylbenzyl)-N-propylamine

Database IDs

• CAS Number: 39190-96-0
• MDL Number: MFCD04503863
• PubChem SID: 164300567
• PubChem CID: 4716566

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.292429
• LogD (pH = 7.4): 0.44136006
• Log P: 2.9243464
• Molar Refractivity: 53.6198 cm^3
• Polarizability: 21.055412 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 245°C
• Hydrophobicity(logP): 3.067

Product Information

• Purity: 95%