N-methyl-3-(propan-2-yl)aniline

• ChemBase ID: 263857
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: c1(cc(NC)ccc1)C(C)C
• Canonical SMILES: CNc1cccc(c1)C(C)C
• InChI: InChI=1S/C10H15N/c1-8(2)9-5-4-6-10(7-9)11-3/h4-8,11H,1-3H3
• InChIKey: SEIVPRPKTCSIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(propan-2-yl)aniline
• IUPAC Traditional name: 3-isopropyl-N-methylaniline
• Synonyms: N-methyl-3-(propan-2-yl)aniline

Database IDs

• MDL Number: MFCD09744932
• PubChem SID: 164319767
• PubChem CID: 14274194

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6210785
• LogD (pH = 7.4): 2.690078
• Log P: 2.6910331
• Molar Refractivity: 50.4426 cm^3
• Polarizability: 18.801804 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.068

Product Information

• Purity: 95%