2-amino-N,3-dimethyl-N-(oxan-4-ylmethyl)butanamide hydrochloride

• ChemBase ID: 48841
• Molecular Formular: C12H25ClN2O2
• Molecular Mass: 264.7921
• Monoisotopic Mass: 264.16045573
• SMILES: C(=O)(N(CC1CCOCC1)C)C(N)C(C)C.Cl
• Canonical SMILES: NC(C(=O)N(CC1CCOCC1)C)C(C)C.Cl
• InChI: InChI=1S/C12H24N2O2.ClH/c1-9(2)11(13)12(15)14(3)8-10-4-6-16-7-5-10;/h9-11H,4-8,13H2,1-3H3;1H
• InChIKey: OOWIXNZSPHXERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562090
• PubChem SID: 162053604
• PubChem CID: 53409048

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3485045
• LogD (pH = 7.4): -0.7639878
• Log P: 0.37098026
• Molar Refractivity: 64.402 cm^3
• Polarizability: 25.531202 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