5,5-dimethyl-1,2,4,5-tetrahydrospiro[benzo[c]azepine-3,1'-cyclohexane] hydrochloride|5,5-dimethyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane] hydrochloride|5,5-dimethyl-2,4-dihydro-1H-sp...

General Information

Structure

Molecular Formula

C₁₇H₂₆ClN

Molecular Mass

279.84804

Exact Mass

279.17537752

Charge

InChI

InChI=1S/C17H25N.ClH/c1-16(2)13-17(10-6-3-7-11-17)18-12-14-8-4-5-9-15(14)16;/h4-5,8-9,18H,3,6-7,10-13H2,1-2H3;1H

InChIKey

BEFRTYVCDLRNPY-UHFFFAOYSA-N

Canonic Smiles

CC1(C)CC2(CCCCC2)NCc2c1cccc2.Cl

Isomeric Smiles

C1(c2c(CNC3(C1)CCCCC3)cccc2)(C)C.Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.0961149

LogD (pH = 7.4)

1.5918155

Log P

4.326157

Molar Refractivity

77.1441

Polarizability

30.644264

Polar Surface Area

12.03

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

5,5-dimethyl-1,2,4,5-tetrahydrospiro[benzo[c]azepine-3,1'-cyclohexane] hydrochloride

IUPAC name

5,5-dimethyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane] hydrochloride

IUPAC Traditional name

5,5-dimethyl-2,4-dihydro-1H-spiro[2-benzazepine-3,1'-cyclohexane] hydrochloride

Names and Identifiers

Registration numbers

PubChem SID

162215766

PubChem CID

44784788

Registration numbers

Properties

Product Information

Salt Data

HCl

Classification

Rare Derivatives of Natural Compounds

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:121413