(butan-2-yl)(methyl)amine

• ChemBase ID: 106801
• Molecular Formular: C5H13N
• Molecular Mass: 87.16342
• Monoisotopic Mass: 87.10479942
• SMILES: CCC(C)NC
• Canonical SMILES: CCC(NC)C
• InChI: InChI=1S/C5H13N/c1-4-5(2)6-3/h5-6H,4H2,1-3H3
• InChIKey: PYFSCIWXNSXGNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)(methyl)amine
• IUPAC Traditional name: methyl(sec-butyl)amine
• Synonyms: N-METHYL-sec-BUTYLAMINE; N-methyl-2-butanamine

Database IDs

• CAS Number: 7713-69-1
• MDL Number: MFCD00048633
• PubChem SID: 162106024
• PubChem CID: 111026

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1338172
• LogD (pH = 7.4): -1.8484906
• Log P: 1.1030269
• Molar Refractivity: 28.3848 cm^3
• Polarizability: 11.495053 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91°C
• Density: 0.739 g/ml

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• Risk Statements: R:10-34
• Safety Statements: S:16-26-27/28-36/37/39-46-64