benzylbis(propan-2-yl)amine

• ChemBase ID: 87934
• Molecular Formular: C13H21N
• Molecular Mass: 191.31254
• Monoisotopic Mass: 191.16739968
• SMILES: N(Cc1ccccc1)(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C13H21N/c1-11(2)14(12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
• InChIKey: GOTQULLXGZGQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzylbis(propan-2-yl)amine
• IUPAC Traditional name: benzyldiisopropylamine
• Synonyms: N-Benzyl-N-(prop-2-yl)propan-2-amine; N,N-Bis(isopropyl)benzylamine

Database IDs

• CAS Number: 34636-09-4
• MDL Number: MFCD07368226
• PubChem SID: 162074974
• PubChem CID: 4578032

CALCULATED PROPERTIES

• Molar Refractivity: 62.9355 cm^3
• Polarizability: 24.831694 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.007456041
• LogD (pH = 7.4): 0.8153019
• Log P: 3.4614086

PROPERTIES

Safety Information

• Storage Warning: Irritant