2-N-(3-methoxypropyl)pyridine-2,3-diamine

• ChemBase ID: 49639
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: c1(ncccc1N)NCCCOC
• Canonical SMILES: COCCCNc1ncccc1N
• InChI: InChI=1S/C9H15N3O/c1-13-7-3-6-12-9-8(10)4-2-5-11-9/h2,4-5H,3,6-7,10H2,1H3,(H,11,12)
• InChIKey: UQPMSMPSRVJHRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(3-methoxypropyl)pyridine-2,3-diamine
• IUPAC Traditional name: 2-N-(3-methoxypropyl)pyridine-2,3-diamine
• Synonyms: N2-(3-Methoxypropyl)-2,3-pyridinediamine

Database IDs

• MDL Number: MFCD11206533
• PubChem SID: 162054402
• PubChem CID: 20729990

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2850429
• LogD (pH = 7.4): -0.19847903
• Log P: 0.006867323
• Molar Refractivity: 55.0177 cm^3
• Polarizability: 19.769438 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false