(4-tert-butylphenyl)methanamine hydrochloride

• ChemBase ID: 272141
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: C(c1ccc(cc1)CN)(C)(C)C.Cl
• Canonical SMILES: NCc1ccc(cc1)C(C)(C)C.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-11(2,3)10-6-4-9(8-12)5-7-10;/h4-7H,8,12H2,1-3H3;1H
• InChIKey: MARHPSYFKRETIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-tert-butylphenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-tert-butylphenyl)methanamine hydrochloride
• Synonyms: (4-tert-butylphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD08144075
• PubChem SID: 164328051
• PubChem CID: 16637809

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.34749687
• LogD (pH = 7.4): 0.5611759
• Log P: 2.6440706
• Molar Refractivity: 53.1973 cm^3
• Polarizability: 21.052784 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 2.92

Product Information

• Purity: 95%