1-N-(3-methoxypropyl)benzene-1,3-diamine

• ChemBase ID: 236451
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1c(NCCCOC)cccc1N
• Canonical SMILES: COCCCNc1cccc(c1)N
• InChI: InChI=1S/C10H16N2O/c1-13-7-3-6-12-10-5-2-4-9(11)8-10/h2,4-5,8,12H,3,6-7,11H2,1H3
• InChIKey: UCUFKWUDBUMUFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(3-methoxypropyl)benzene-1,3-diamine
• IUPAC Traditional name: 1-N-(3-methoxypropyl)benzene-1,3-diamine
• Synonyms: 1-N-(3-methoxypropyl)benzene-1,3-diamine

Database IDs

• MDL Number: MFCD11104523
• PubChem SID: 164292361
• PubChem CID: 43153270

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35194522
• LogD (pH = 7.4): 0.6252338
• Log P: 0.63008225
• Molar Refractivity: 56.8611 cm^3
• Polarizability: 20.667702 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.771

Product Information

• Purity: 95%