[4-(2-methylbutan-2-yl)phenyl]methanamine hydrochloride

• ChemBase ID: 241862
• Molecular Formular: C12H20ClN
• Molecular Mass: 213.7469
• Monoisotopic Mass: 213.12842733
• SMILES: C(c1ccc(cc1)CN)(CC)(C)C.Cl
• Canonical SMILES: CCC(c1ccc(cc1)CN)(C)C.Cl
• InChI: InChI=1S/C12H19N.ClH/c1-4-12(2,3)11-7-5-10(9-13)6-8-11;/h5-8H,4,9,13H2,1-3H3;1H
• InChIKey: JINNAJAXFURBIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methylbutan-2-yl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(2-methylbutan-2-yl)phenyl]methanamine hydrochloride
• Synonyms: [4-(2-methylbutan-2-yl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD22565942
• PubChem SID: 164297772
• PubChem CID: 71756893

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.09719783
• LogD (pH = 7.4): 1.0069605
• Log P: 3.0886393
• Molar Refractivity: 57.7983 cm^3
• Polarizability: 22.899572 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 3.449

Product Information

• Purity: 95%