2-[3-(aminomethyl)pyrrolidin-1-yl]acetonitrile hydrochloride

• ChemBase ID: 238355
• Molecular Formular: C7H14ClN3
• Molecular Mass: 175.65916
• Monoisotopic Mass: 175.08762514
• SMILES: N#CCN1CC(CC1)CN.Cl
• Canonical SMILES: NCC1CCN(C1)CC#N.Cl
• InChI: InChI=1S/C7H13N3.ClH/c8-2-4-10-3-1-7(5-9)6-10;/h7H,1,3-6,9H2;1H
• InChIKey: RLMUTYVJFZODMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(aminomethyl)pyrrolidin-1-yl]acetonitrile hydrochloride
• IUPAC Traditional name: 2-[3-(aminomethyl)pyrrolidin-1-yl]acetonitrile hydrochloride
• Synonyms: 2-[3-(aminomethyl)pyrrolidin-1-yl]acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD22565848
• PubChem SID: 164294265
• PubChem CID: 71756155

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1634026
• LogD (pH = 7.4): -3.5957673
• Log P: -1.0051317
• Molar Refractivity: 40.552 cm^3
• Polarizability: 15.7885475 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.168

Product Information

• Purity: 95%