4-{[(propan-2-yl)amino]methyl}benzonitrile hydrochloride

• ChemBase ID: 268872
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: N#Cc1ccc(CNC(C)C)cc1.Cl
• Canonical SMILES: CC(NCc1ccc(cc1)C#N)C.Cl
• InChI: InChI=1S/C11H14N2.ClH/c1-9(2)13-8-11-5-3-10(7-12)4-6-11;/h3-6,9,13H,8H2,1-2H3;1H
• InChIKey: UBLRXHHMDGPUKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(propan-2-yl)amino]methyl}benzonitrile hydrochloride
• IUPAC Traditional name: 4-[(isopropylamino)methyl]benzonitrile hydrochloride
• Synonyms: 4-[(propan-2-ylamino)methyl]benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD16817446
• PubChem SID: 164324782
• PubChem CID: 50988095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.030338
• LogD (pH = 7.4): -0.049004905
• Log P: 2.161074
• Molar Refractivity: 54.195 cm^3
• Polarizability: 21.078184 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.781

Product Information

• Purity: 95%