but-3-yn-2-amine

• ChemBase ID: 118534
• Molecular Formular: C4H7N
• Molecular Mass: 69.10508
• Monoisotopic Mass: 69.05784923
• SMILES: C(#C)C(N)C
• Canonical SMILES: CC(C#C)N
• InChI: InChI=1S/C4H7N/c1-3-4(2)5/h1,4H,5H2,2H3
• InChIKey: ZZRMYOZQUCUWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-yn-2-amine
• IUPAC Traditional name: but-3-yn-2-amine
• Synonyms: (1-methylprop-2-yn-1-yl)amine hydrochloride; but-3-yn-2-amine; 1-Methyl-prop-2-ynylamine

Database IDs

• CAS Number: 30389-17-4
• MDL Number: MFCD08752577; MFCD06658392
• PubChem SID: 162102798
• PubChem CID: 10290734

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.9294565
• LogD (pH = 7.4): -1.7637329
• Log P: 0.019199206
• Molar Refractivity: 21.9178 cm^3
• Polarizability: 8.539584 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.142
• Hydrophobicity(logP): 0.245

Product Information

• Purity: 95%
• Salt Data: HCl