N-(1-amino-3-methylbutan-2-yl)aniline

• ChemBase ID: 253552
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: N(C(C(C)C)CN)c1ccccc1
• Canonical SMILES: NCC(C(C)C)Nc1ccccc1
• InChI: InChI=1S/C11H18N2/c1-9(2)11(8-12)13-10-6-4-3-5-7-10/h3-7,9,11,13H,8,12H2,1-2H3
• InChIKey: AMOLXIHWDNPJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-amino-3-methylbutan-2-yl)aniline
• IUPAC Traditional name: N-(1-amino-3-methylbutan-2-yl)aniline
• Synonyms: N-[1-(aminomethyl)-2-methylpropyl]-N-phenylamine

Database IDs

• MDL Number: MFCD09040578
• PubChem SID: 164309462
• PubChem CID: 16227892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0474632
• LogD (pH = 7.4): -0.2159257
• Log P: 1.9531103
• Molar Refractivity: 57.616 cm^3
• Polarizability: 22.24789 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%