4-[2-(3-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile

C16H21BrN2 — CID 115150304

IUPAC4-[2-(3-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile
SMILESCN(CCc1cccc(Br)c1)C1CCC(C#N)CC1
InChIInChI=1S/C16H21BrN2/c1-19(16-7-5-14(12-18)6-8-16)10-9-13-3-2-4-15(17)11-13/h2-4,11,14,16H,5-10H2,1H3
InChIKeyCVRQZFDVMWRFRL-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.01
Rot. Bonds4

About 4-[2-(3-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile

4-[2-(3-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile (PubChem CID 115150304) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile
PubChem CID115150304
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name4-[2-(3-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile
SMILESCN(CCc1cccc(Br)c1)C1CCC(C#N)CC1
InChIInChI=1S/C16H21BrN2/c1-19(16-7-5-14(12-18)6-8-16)10-9-13-3-2-4-15(17)11-13/h2-4,11,14,16H,5-10H2,1H3
InChIKeyCVRQZFDVMWRFRL-UHFFFAOYSA-N
XLogP4.01
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid
CID 117043036
N-[2-(3-bromophenyl)ethyl]-2-cyano-N-methylacetamide
CID 82134700
1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile
CID 117039565
4-N-[2-(3-methoxyphenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine
CID 115149922
N-[2-(3-bromophenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202853
N-[3-[2-[cyclopropyl(methyl)amino]ethyl]phenyl]ethanesulfonamide
CID 75510363
3-(3-bromophenyl)-N-cyclohexyl-N-methylpropanamide
CID 112760384
N-[2-(3-bromophenyl)ethyl]-N-propylhydroxylamine
CID 90702966
4-[2,3-dihydro-1H-inden-5-ylmethyl(methyl)amino]cyclohexane-1-carbonitrile
CID 115150200
3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042488
1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile
CID 116838048
1-[2-(3-bromophenyl)ethyl]cyclopropan-1-ol
CID 84702390

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[2-(3-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile (CID 115150304) is 4-[2-(3-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[2-(3-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[2-(3-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile is CN(CCc1cccc(Br)c1)C1CCC(C#N)CC1.
What is the InChIKey of 4-[2-(3-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile?
The InChIKey is CVRQZFDVMWRFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-19(16-7-5-14(12-18)6-8-16)10-9-13-3-2-4-15(17)11-13/h2-4,11,14,16H,5-10H2,1H3.
What are the key properties of 4-[2-(3-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile?
4-[2-(3-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile has a molecular weight of 321.26 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 115150304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).