1-[(3-methoxyphenyl)methyl]-1,4-diazepane

• ChemBase ID: 30564
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(Cc2cc(OC)ccc2)CCCNCC1
• Canonical SMILES: COc1cccc(c1)CN1CCNCCC1
• InChI: InChI=1S/C13H20N2O/c1-16-13-5-2-4-12(10-13)11-15-8-3-6-14-7-9-15/h2,4-5,10,14H,3,6-9,11H2,1H3
• InChIKey: DQLMGHXVUWMDGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-1,4-diazepane
• Synonyms: 1-(3-Methoxy-benzyl)-[1,4]diazepane

Database IDs

• MDL Number: MFCD03407496
• PubChem SID: 160993871
• PubChem CID: 428284

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2382748
• LogD (pH = 7.4): -1.3667828
• Log P: 1.2810026
• Molar Refractivity: 66.6847 cm^3
• Polarizability: 26.234114 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false