2-[4-(aminomethyl)piperidin-1-yl]benzonitrile hydrochloride

• ChemBase ID: 278958
• Molecular Formular: C13H18ClN3
• Molecular Mass: 251.75512
• Monoisotopic Mass: 251.11892527
• SMILES: N1(c2c(C#N)cccc2)CCC(CC1)CN.Cl
• Canonical SMILES: NCC1CCN(CC1)c1ccccc1C#N.Cl
• InChI: InChI=1S/C13H17N3.ClH/c14-9-11-5-7-16(8-6-11)13-4-2-1-3-12(13)10-15;/h1-4,11H,5-9,14H2;1H
• InChIKey: PIDMIFHQJMITKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(aminomethyl)piperidin-1-yl]benzonitrile hydrochloride
• IUPAC Traditional name: 2-[4-(aminomethyl)piperidin-1-yl]benzonitrile hydrochloride
• Synonyms: 2-[4-(aminomethyl)piperidin-1-yl]benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD16619456
• PubChem SID: 164334868
• PubChem CID: 71758773

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4154453
• LogD (pH = 7.4): -1.0024446
• Log P: 1.6091644
• Molar Refractivity: 66.408 cm^3
• Polarizability: 25.158596 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.442

Product Information

• Purity: 95%