5-(aminomethyl)-2-methoxybenzonitrile hydrochloride

• ChemBase ID: 241650
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: c1(C#N)c(ccc(c1)CN)OC.Cl
• Canonical SMILES: N#Cc1cc(CN)ccc1OC.Cl
• InChI: InChI=1S/C9H10N2O.ClH/c1-12-9-3-2-7(5-10)4-8(9)6-11;/h2-4H,5,10H2,1H3;1H
• InChIKey: CEKKMSZERYFFGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-2-methoxybenzonitrile hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)-2-methoxybenzonitrile hydrochloride
• Synonyms: 5-(aminomethyl)-2-methoxybenzonitrile hydrochloride

Database IDs

• MDL Number: MFCD22565888
• PubChem SID: 164297560
• PubChem CID: 71756830

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1723287
• LogD (pH = 7.4): -1.1107352
• Log P: 0.79743916
• Molar Refractivity: 46.7162 cm^3
• Polarizability: 18.040222 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.771

Product Information

• Purity: 95%