2-[5-(aminomethyl)-2-methoxyphenoxy]butanenitrile hydrochloride

• ChemBase ID: 274565
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: c1(OC(C#N)CC)c(ccc(c1)CN)OC.Cl
• Canonical SMILES: CCC(Oc1cc(CN)ccc1OC)C#N.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c1-3-10(8-14)16-12-6-9(7-13)4-5-11(12)15-2;/h4-6,10H,3,7,13H2,1-2H3;1H
• InChIKey: LXGCDXAHRHLNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(aminomethyl)-2-methoxyphenoxy]butanenitrile hydrochloride
• IUPAC Traditional name: 2-[5-(aminomethyl)-2-methoxyphenoxy]butanenitrile hydrochloride
• Synonyms: 2-[5-(aminomethyl)-2-methoxyphenoxy]butanenitrile hydrochloride

Database IDs

• MDL Number: MFCD18838887
• PubChem SID: 164330475
• PubChem CID: 54593253

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5683427
• LogD (pH = 7.4): -0.56558746
• Log P: 1.4108906
• Molar Refractivity: 61.5396 cm^3
• Polarizability: 24.093544 Å^3
• Polar Surface Area: 68.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 0.575

Product Information

• Purity: 95%