methyl 3-(heptylamino)propanoate

• ChemBase ID: 24347
• Molecular Formular: C11H23NO2
• Molecular Mass: 201.30582
• Monoisotopic Mass: 201.17287898
• SMILES: C(=O)(CCNCCCCCCC)OC
• Canonical SMILES: CCCCCCCNCCC(=O)OC
• InChI: InChI=1S/C11H23NO2/c1-3-4-5-6-7-9-12-10-8-11(13)14-2/h12H,3-10H2,1-2H3
• InChIKey: HCHXNCFKTWGXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(heptylamino)propanoate
• IUPAC Traditional name: methyl 3-(heptylamino)propanoate
• Synonyms: Methyl 3-(heptylamino)propanoate

Database IDs

• MDL Number: MFCD10687277
• PubChem SID: 160987654
• PubChem CID: 22259894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8829247
• LogD (pH = 7.4): -0.05053602
• Log P: 2.3256166
• Molar Refractivity: 57.9231 cm^3
• Polarizability: 23.279713 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false