N-(but-3-yn-1-yl)cyclopentanamine

• ChemBase ID: 238346
• Molecular Formular: C9H15N
• Molecular Mass: 137.2221
• Monoisotopic Mass: 137.12044949
• SMILES: C(#C)CCNC1CCCC1
• Canonical SMILES: C#CCCNC1CCCC1
• InChI: InChI=1S/C9H15N/c1-2-3-8-10-9-6-4-5-7-9/h1,9-10H,3-8H2
• InChIKey: PIHCXWOMBHKEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(but-3-yn-1-yl)cyclopentanamine
• IUPAC Traditional name: N-(but-3-yn-1-yl)cyclopentanamine
• Synonyms: N-(but-3-yn-1-yl)cyclopentanamine

Database IDs

• MDL Number: MFCD18841175
• PubChem SID: 164294256
• PubChem CID: 61688043

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5528526
• LogD (pH = 7.4): -1.0920659
• Log P: 1.6785676
• Molar Refractivity: 43.4418 cm^3
• Polarizability: 17.031796 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.533

Product Information

• Purity: 95%