butyl(prop-2-yn-1-yl)amine

• ChemBase ID: 10977
• Molecular Formular: C7H13N
• Molecular Mass: 111.18482
• Monoisotopic Mass: 111.10479942
• SMILES: C(#C)CNCCCC
• Canonical SMILES: CCCCNCC#C
• InChI: InChI=1S/C7H13N/c1-3-5-7-8-6-4-2/h2,8H,3,5-7H2,1H3
• InChIKey: IONYZQJNJQZUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl(prop-2-yn-1-yl)amine
• IUPAC Traditional name: butyl(prop-2-yn-1-yl)amine
• Synonyms: Butylprop-2-ynylamine

Database IDs

• CAS Number: 44768-33-4
• MDL Number: MFCD03701693
• PubChem SID: 160974284
• PubChem CID: 3465926

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7943188
• LogD (pH = 7.4): -0.60887194
• Log P: 1.3591036
• Molar Refractivity: 36.1472 cm^3
• Polarizability: 14.080099 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false