benzyl N-(2-aminoethyl)-N-methylcarbamate hydrochloride

• ChemBase ID: 70425
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: C(=O)(N(C)CCN)OCc1ccccc1.Cl
• Canonical SMILES: NCCN(C(=O)OCc1ccccc1)C.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c1-13(8-7-12)11(14)15-9-10-5-3-2-4-6-10;/h2-6H,7-9,12H2,1H3;1H
• InChIKey: UXWLBNDYLILRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2-aminoethyl)-N-methylcarbamate hydrochloride
• IUPAC Traditional name: benzyl N-(2-aminoethyl)-N-methylcarbamate hydrochloride
• Synonyms: Benzyl (2-aminoethyl)(methyl)-carbamate hydrochloride; Benzyl (2-aminoethyl)(methyl)carbamate hydrochloride

Database IDs

• CAS Number: 162576-01-4
• MDL Number: MFCD11112220
• PubChem SID: 162036144
• PubChem CID: 18978091

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9759881
• LogD (pH = 7.4): -0.7746572
• Log P: 0.96384424
• Molar Refractivity: 58.4453 cm^3
• Polarizability: 22.956713 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%