[1-(4-tert-butylphenyl)cyclopentyl]methanamine

• ChemBase ID: 242624
• Molecular Formular: C16H25N
• Molecular Mass: 231.3764
• Monoisotopic Mass: 231.19869981
• SMILES: C1(c2ccc(C(C)(C)C)cc2)(CN)CCCC1
• Canonical SMILES: NCC1(CCCC1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H25N/c1-15(2,3)13-6-8-14(9-7-13)16(12-17)10-4-5-11-16/h6-9H,4-5,10-12,17H2,1-3H3
• InChIKey: LXUQWFWHUAKETK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-tert-butylphenyl)cyclopentyl]methanamine
• IUPAC Traditional name: [1-(4-tert-butylphenyl)cyclopentyl]methanamine
• Synonyms: [1-(4-tert-butylphenyl)cyclopentyl]methanamine

Database IDs

• MDL Number: MFCD11898956
• PubChem SID: 164298534
• PubChem CID: 43378541

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1136252
• LogD (pH = 7.4): 2.0560555
• Log P: 4.1011167
• Molar Refractivity: 74.2218 cm^3
• Polarizability: 29.46089 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 4.811

Product Information

• Purity: 95%