2-(pyrrolidin-1-yl)butan-1-amine

• ChemBase ID: 256366
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: N1(C(CN)CC)CCCC1
• Canonical SMILES: CCC(N1CCCC1)CN
• InChI: InChI=1S/C8H18N2/c1-2-8(7-9)10-5-3-4-6-10/h8H,2-7,9H2,1H3
• InChIKey: WMFCMIRCRKQLRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)butan-1-amine
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)butan-1-amine
• Synonyms: 2-pyrrolidin-1-ylbutan-1-amine

Database IDs

• MDL Number: MFCD09728370
• PubChem SID: 164312276
• PubChem CID: 16781670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.45144
• LogD (pH = 7.4): -2.3602135
• Log P: 0.73808056
• Molar Refractivity: 44.4217 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.162

Product Information

• Purity: 95%