3-amino-N-methyl-N-(oxan-4-ylmethyl)propanamide hydrochloride

• ChemBase ID: 48812
• Molecular Formular: C10H21ClN2O2
• Molecular Mass: 236.73894
• Monoisotopic Mass: 236.1291556
• SMILES: C(=O)(N(CC1CCOCC1)C)CCN.Cl
• Canonical SMILES: NCCC(=O)N(CC1CCOCC1)C.Cl
• InChI: InChI=1S/C10H20N2O2.ClH/c1-12(10(13)2-5-11)8-9-3-6-14-7-4-9;/h9H,2-8,11H2,1H3;1H
• InChIKey: XCWDPLJHQITTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-methyl-N-(oxan-4-ylmethyl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-methyl-N-(oxan-4-ylmethyl)propanamide hydrochloride
• Synonyms: 3-Amino-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD13562061
• PubChem SID: 162053575
• PubChem CID: 53409688

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7823193
• LogD (pH = 7.4): -2.5595858
• Log P: -0.8482665
• Molar Refractivity: 55.6119 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false