3-chloro-N-(2,2-dimethoxyethyl)aniline

• ChemBase ID: 242604
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: N(c1cc(Cl)ccc1)CC(OC)OC
• Canonical SMILES: COC(CNc1cccc(c1)Cl)OC
• InChI: InChI=1S/C10H14ClNO2/c1-13-10(14-2)7-12-9-5-3-4-8(11)6-9/h3-6,10,12H,7H2,1-2H3
• InChIKey: NEWOFKMBVRJISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2,2-dimethoxyethyl)aniline
• IUPAC Traditional name: 3-chloro-N-(2,2-dimethoxyethyl)aniline
• Synonyms: 3-chloro-N-(2,2-dimethoxyethyl)aniline

Database IDs

• MDL Number: MFCD18865390
• PubChem SID: 164298514
• PubChem CID: 63686799

CALCULATED PROPERTIES

• Acid pKa: 18.357733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2810776
• LogD (pH = 7.4): 2.281984
• Log P: 2.2819958
• Molar Refractivity: 57.8812 cm^3
• Polarizability: 22.10215 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.329

Product Information

• Purity: 95%