N-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

• ChemBase ID: 252817
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1=C(Nc2cc(OC)ccc2)CCCCC1
• Canonical SMILES: COc1cccc(c1)NC1=NCCCCC1
• InChI: InChI=1S/C13H18N2O/c1-16-12-7-5-6-11(10-12)15-13-8-3-2-4-9-14-13/h5-7,10H,2-4,8-9H2,1H3,(H,14,15)
• InChIKey: ASLXWGDYFXXKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
• IUPAC Traditional name: N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-3H-azepin-2-amine
• Synonyms: N-(3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

Database IDs

• MDL Number: MFCD02694535
• PubChem SID: 164308727
• PubChem CID: 2309930

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.113804355
• LogD (pH = 7.4): 1.3841085
• Log P: 2.4057627
• Molar Refractivity: 66.4353 cm^3
• Polarizability: 25.031355 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.029

Product Information

• Purity: 95%