2-amino-N-(3-ethoxypropyl)-3-methylbutanamide hydrochloride

• ChemBase ID: 49804
• Molecular Formular: C10H23ClN2O2
• Molecular Mass: 238.75482
• Monoisotopic Mass: 238.14480567
• SMILES: C(=O)(C(N)C(C)C)NCCCOCC.Cl
• Canonical SMILES: CCOCCCNC(=O)C(C(C)C)N.Cl
• InChI: InChI=1S/C10H22N2O2.ClH/c1-4-14-7-5-6-12-10(13)9(11)8(2)3;/h8-9H,4-7,11H2,1-3H3,(H,12,13);1H
• InChIKey: VRCJXNUPWBZJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3-ethoxypropyl)-3-methylbutanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(3-ethoxypropyl)-3-methylbutanamide hydrochloride
• Synonyms: 2-Amino-N-(3-ethoxypropyl)-3-methylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD13562693
• PubChem SID: 162054567
• PubChem CID: 56832177

CALCULATED PROPERTIES

• Acid pKa: 15.991334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6276922
• LogD (pH = 7.4): -1.0459546
• Log P: 0.09530954
• Molar Refractivity: 56.8693 cm^3
• Polarizability: 22.577517 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false