1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile

C18H24BrNO — CID 65423677

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(Cc2cc(OC)ccc2Br)CC1
InChIInChI=1S/C18H24BrNO/c1-3-4-14-7-9-18(13-20,10-8-14)12-15-11-16(21-2)5-6-17(15)19/h5-6,11,14H,3-4,7-10,12H2,1-2H3
InChIKeyNRLGXKUWKAMCPV-UHFFFAOYSA-N
MW350.30 g/mol
LogP5.50
Rot. Bonds5

About 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile

1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile (PubChem CID 65423677) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
PubChem CID65423677
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(Cc2cc(OC)ccc2Br)CC1
InChIInChI=1S/C18H24BrNO/c1-3-4-14-7-9-18(13-20,10-8-14)12-15-11-16(21-2)5-6-17(15)19/h5-6,11,14H,3-4,7-10,12H2,1-2H3
InChIKeyNRLGXKUWKAMCPV-UHFFFAOYSA-N
XLogP5.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.30
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65424452
1-[(5-bromo-2-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423876
1-(2,3-dihydro-1H-inden-5-ylmethyl)-4-propylcyclohexane-1-carbonitrile
CID 65423485
1-[(2-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65425616
1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65424458
1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116837117
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66026670
3-amino-1-[(2-bromo-5-methoxyphenyl)methyl]cyclopentan-1-ol
CID 80561589
3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 65379304
1-ethyl-4-propylcyclohexane-1-carbonitrile
CID 65425800
1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene
CID 116540736
1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65424072

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile (CID 65423677) is 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)(Cc2cc(OC)ccc2Br)CC1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The InChIKey is NRLGXKUWKAMCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/c1-3-4-14-7-9-18(13-20,10-8-14)12-15-11-16(21-2)5-6-17(15)19/h5-6,11,14H,3-4,7-10,12H2,1-2H3.
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile has a molecular weight of 350.30 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65423677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).