1-(2-methoxyphenyl)ethane-1,2-diamine

• ChemBase ID: 273930
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1(c(OC)cccc1)C(N)CN
• Canonical SMILES: NCC(c1ccccc1OC)N
• InChI: InChI=1S/C9H14N2O/c1-12-9-5-3-2-4-7(9)8(11)6-10/h2-5,8H,6,10-11H2,1H3
• InChIKey: XUBNIEXLYZKEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)ethane-1,2-diamine
• IUPAC Traditional name: 1-(2-methoxyphenyl)ethane-1,2-diamine
• Synonyms: 1-(2-methoxyphenyl)ethane-1,2-diamine

Database IDs

• MDL Number: MFCD12190292
• PubChem SID: 164329840
• PubChem CID: 12413507

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4809544
• LogD (pH = 7.4): -1.4310105
• Log P: 0.20412625
• Molar Refractivity: 48.6146 cm^3
• Polarizability: 19.588314 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.186

Product Information

• Purity: 95%