N-cyclopropyl-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

• ChemBase ID: 285666
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: c12c(cc(c(c1)C)C)OCCCC2NC1CC1
• Canonical SMILES: Cc1cc2OCCCC(c2cc1C)NC1CC1
• InChI: InChI=1S/C15H21NO/c1-10-8-13-14(16-12-5-6-12)4-3-7-17-15(13)9-11(10)2/h8-9,12,14,16H,3-7H2,1-2H3
• InChIKey: ORVVMJGKUGZUAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
• IUPAC Traditional name: N-cyclopropyl-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
• Synonyms: N-cyclopropyl-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

Database IDs

• MDL Number: MFCD12423570
• PubChem SID: 180671197
• PubChem CID: 43512150

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.234658
• LogD (pH = 7.4): 1.5933969
• Log P: 3.331895
• Molar Refractivity: 70.274 cm^3
• Polarizability: 27.506193 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.465

Product Information

• Purity: 95%