N-(3-aminopropyl)-4-methoxy-N-methylaniline

• ChemBase ID: 18836
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: c1(N(CCCN)C)ccc(cc1)OC
• Canonical SMILES: NCCCN(c1ccc(cc1)OC)C
• InChI: InChI=1S/C11H18N2O/c1-13(9-3-8-12)10-4-6-11(14-2)7-5-10/h4-7H,3,8-9,12H2,1-2H3
• InChIKey: SWAHHPHRIXRSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-4-methoxy-N-methylaniline
• IUPAC Traditional name: N-(3-aminopropyl)-4-methoxy-N-methylaniline
• Synonyms: N*1*-(4-Methoxy-phenyl)-N*1*-methyl-propane-1,3-diamine

Database IDs

• CAS Number: 889939-87-1
• MDL Number: MFCD08146617
• PubChem SID: 160982143
• PubChem CID: 6504249

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0552742
• LogD (pH = 7.4): -1.1419797
• Log P: 1.1865944
• Molar Refractivity: 59.765 cm^3
• Polarizability: 22.885784 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false