4-methyl-1-N-(propan-2-yl)benzene-1,2-diamine

• ChemBase ID: 260216
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: c1(c(cc(cc1)C)N)NC(C)C
• Canonical SMILES: CC(Nc1ccc(cc1N)C)C
• InChI: InChI=1S/C10H16N2/c1-7(2)12-10-5-4-8(3)6-9(10)11/h4-7,12H,11H2,1-3H3
• InChIKey: ZIFHSQAMAOAJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-N-(propan-2-yl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-isopropyl-4-methylbenzene-1,2-diamine
• Synonyms: 4-methyl-1-N-(propan-2-yl)benzene-1,2-diamine

Database IDs

• MDL Number: MFCD11645461
• PubChem SID: 164316126
• PubChem CID: 43349414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4885898
• LogD (pH = 7.4): 1.8951994
• Log P: 1.9039024
• Molar Refractivity: 55.1608 cm^3
• Polarizability: 19.917582 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.751

Product Information

• Purity: 95%