butyl(propan-2-yl)amine

• ChemBase ID: 57450
• Molecular Formular: C7H17N
• Molecular Mass: 115.21658
• Monoisotopic Mass: 115.13609955
• SMILES: CCCCNC(C)C
• Canonical SMILES: CCCCNC(C)C
• InChI: InChI=1S/C7H17N/c1-4-5-6-8-7(2)3/h7-8H,4-6H2,1-3H3
• InChIKey: OKRJGUKZYSEUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl(propan-2-yl)amine
• IUPAC Traditional name: butyl(isopropyl)amine
• Synonyms: N-Isopropylbutan-1-amine

Database IDs

• CAS Number: 39099-23-5
• MDL Number: MFCD00027907
• PubChem SID: 162062213
• PubChem CID: 123480

CALCULATED PROPERTIES

• Molar Refractivity: 37.7344 cm^3
• Polarizability: 15.189125 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3329438
• LogD (pH = 7.4): -1.0683135
• Log P: 1.9044036

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false