methyl({[4-(propan-2-yl)phenyl]methyl})amine

• ChemBase ID: 232823
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: c1(ccc(cc1)CNC)C(C)C
• Canonical SMILES: CNCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C11H17N/c1-9(2)11-6-4-10(5-7-11)8-12-3/h4-7,9,12H,8H2,1-3H3
• InChIKey: CILOGGDIZJTYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(propan-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: [(4-isopropylphenyl)methyl](methyl)amine
• Synonyms: N-(4-isopropylbenzyl)-N-methylamine

Database IDs

• CAS Number: 73441-51-7
• MDL Number: MFCD04627902
• PubChem SID: 164288733
• PubChem CID: 2408997

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.42249712
• LogD (pH = 7.4): 0.49897748
• Log P: 2.7766037
• Molar Refractivity: 53.4968 cm^3
• Polarizability: 21.053635 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.937

Product Information

• Purity: 95%