1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile

C17H22BrNO — CID 65394935

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(Cc2ccc(OC)c(Br)c2)CC1
InChIInChI=1S/C17H22BrNO/c1-3-13-6-8-17(12-19,9-7-13)11-14-4-5-16(20-2)15(18)10-14/h4-5,10,13H,3,6-9,11H2,1-2H3
InChIKeyVCTBDJRDPRKVLD-UHFFFAOYSA-N
MW336.27 g/mol
LogP5.11
Rot. Bonds4

About 1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile

1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile (PubChem CID 65394935) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
PubChem CID65394935
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(Cc2ccc(OC)c(Br)c2)CC1
InChIInChI=1S/C17H22BrNO/c1-3-13-6-8-17(12-19,9-7-13)11-14-4-5-16(20-2)15(18)10-14/h4-5,10,13H,3,6-9,11H2,1-2H3
InChIKeyVCTBDJRDPRKVLD-UHFFFAOYSA-N
XLogP5.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.27
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexyl]methanamine
CID 65395564
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclopentan-1-ol
CID 64514304
1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242478
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65403118
1-[(3-fluoro-4-methoxyphenyl)methyl]cyclopentane-1-carbonitrile
CID 65377847
1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 65377247
1-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydroindene-1-carbonitrile
CID 65407849
1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423677
1-[(5-ethyl-2-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116837091
1-[(2,5-difluorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65392862
1-[(2,5-dimethylphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65393065
1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65393899

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile (CID 65394935) is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile is CCC1CCC(C#N)(Cc2ccc(OC)c(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile?
The InChIKey is VCTBDJRDPRKVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c1-3-13-6-8-17(12-19,9-7-13)11-14-4-5-16(20-2)15(18)10-14/h4-5,10,13H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile?
1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile has a molecular weight of 336.27 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65394935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).