methyl 3-{[3-(dimethylamino)propyl]amino}propanoate

• ChemBase ID: 10948
• Molecular Formular: C9H20N2O2
• Molecular Mass: 188.2673
• Monoisotopic Mass: 188.15247789
• SMILES: C(=O)(CCNCCCN(C)C)OC
• Canonical SMILES: COC(=O)CCNCCCN(C)C
• InChI: InChI=1S/C9H20N2O2/c1-11(2)8-4-6-10-7-5-9(12)13-3/h10H,4-8H2,1-3H3
• InChIKey: WQKFFWPHFBTKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[3-(dimethylamino)propyl]amino}propanoate
• IUPAC Traditional name: methyl 3-{[3-(dimethylamino)propyl]amino}propanoate
• Synonyms: 3-(3-Dimethylaminopropylamino)-propionic acid methyl ester

Database IDs

• CAS Number: 90796-69-3
• MDL Number: MFCD00461142
• PubChem SID: 160974255
• PubChem CID: 3091356

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.894066
• LogD (pH = 7.4): -3.4046757
• Log P: -0.2533841
• Molar Refractivity: 53.131 cm^3
• Polarizability: 21.12485 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false