[4-(propan-2-yl)phenyl]methanamine

• ChemBase ID: 10625
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: c1c(ccc(c1)CN)C(C)C
• Canonical SMILES: NCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C10H15N/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,7,11H2,1-2H3
• InChIKey: YQSHYGCCYVPRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-yl)phenyl]methanamine
• IUPAC Traditional name: (4-isopropylphenyl)methanamine
• Synonyms: 4-Isopropylbenzylamine; [4-(propan-2-yl)phenyl]methanamine

Database IDs

• CAS Number: 4395-73-7
• MDL Number: MFCD00025580
• PubChem SID: 160973932
• PubChem CID: 138221

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6480041
• LogD (pH = 7.4): 0.2566626
• Log P: 2.3440235
• Molar Refractivity: 48.7222 cm^3
• Polarizability: 19.20671 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.93
• Hydrophobicity(logP): 2.521

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%