N-[4-(aminomethyl)phenyl]-4-butylcyclohexane-1-carboxamide

• ChemBase ID: 268805
• Molecular Formular: C18H28N2O
• Molecular Mass: 288.42772
• Monoisotopic Mass: 288.22016353
• SMILES: C(=O)(Nc1ccc(cc1)CN)C1CCC(CC1)CCCC
• Canonical SMILES: CCCCC1CCC(CC1)C(=O)Nc1ccc(cc1)CN
• InChI: InChI=1S/C18H28N2O/c1-2-3-4-14-5-9-16(10-6-14)18(21)20-17-11-7-15(13-19)8-12-17/h7-8,11-12,14,16H,2-6,9-10,13,19H2,1H3,(H,20,21)
• InChIKey: DHULKCMALPIPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)phenyl]-4-butylcyclohexane-1-carboxamide
• IUPAC Traditional name: N-[4-(aminomethyl)phenyl]-4-butylcyclohexane-1-carboxamide
• Synonyms: N-[4-(aminomethyl)phenyl]-4-butylcyclohexane-1-carboxamide

Database IDs

• MDL Number: MFCD13563484
• PubChem SID: 164324715
• PubChem CID: 28366084

CALCULATED PROPERTIES

• Acid pKa: 14.020384
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0851861
• LogD (pH = 7.4): 2.0410514
• Log P: 4.070952
• Molar Refractivity: 88.9482 cm^3
• Polarizability: 34.438957 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.25

Product Information

• Purity: 95%