N-(2-aminoethyl)cyclohexanecarboxamide hydrochloride

• ChemBase ID: 259631
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: C(=O)(C1CCCCC1)NCCN.Cl
• Canonical SMILES: NCCNC(=O)C1CCCCC1.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c10-6-7-11-9(12)8-4-2-1-3-5-8;/h8H,1-7,10H2,(H,11,12);1H
• InChIKey: ONBBOYUTGICBRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)cyclohexanecarboxamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)cyclohexanecarboxamide hydrochloride
• Synonyms: N-(2-aminoethyl)cyclohexanecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD11858112
• PubChem SID: 164315541
• PubChem CID: 45791437

CALCULATED PROPERTIES

• Acid pKa: 16.224506
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.431901
• LogD (pH = 7.4): -1.2382106
• Log P: 0.5099062
• Molar Refractivity: 48.5146 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.7

Product Information

• Purity: 95%