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

• ChemBase ID: 50061
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: C(=O)(NCC1CCOCC1)CCN.Cl
• Canonical SMILES: NCCC(=O)NCC1CCOCC1.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c10-4-1-9(12)11-7-8-2-5-13-6-3-8;/h8H,1-7,10H2,(H,11,12);1H
• InChIKey: NXHPFOBEUWTWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562867
• PubChem SID: 162054824
• PubChem CID: 53409679

CALCULATED PROPERTIES

• Acid pKa: 16.043697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.0060463
• LogD (pH = 7.4): -2.7834966
• Log P: -1.0719426
• Molar Refractivity: 50.7152 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false