3-bromo-5-(cyclohexylmethylamino)benzonitrile

C14H17BrN2 — CID 102815338

IUPAC3-bromo-5-(cyclohexylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)cc(NCC2CCCCC2)c1
InChIInChI=1S/C14H17BrN2/c15-13-6-12(9-16)7-14(8-13)17-10-11-4-2-1-3-5-11/h6-8,11,17H,1-5,10H2
InChIKeyNKVQBMCHIOJCOL-UHFFFAOYSA-N
MW293.21 g/mol
LogP4.31
Rot. Bonds3

About 3-bromo-5-(cyclohexylmethylamino)benzonitrile

3-bromo-5-(cyclohexylmethylamino)benzonitrile (PubChem CID 102815338) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 3-bromo-5-(cyclohexylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(cyclohexylmethylamino)benzonitrile
PubChem CID102815338
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name3-bromo-5-(cyclohexylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)cc(NCC2CCCCC2)c1
InChIInChI=1S/C14H17BrN2/c15-13-6-12(9-16)7-14(8-13)17-10-11-4-2-1-3-5-11/h6-8,11,17H,1-5,10H2
InChIKeyNKVQBMCHIOJCOL-UHFFFAOYSA-N
XLogP4.31
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile
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3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile
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3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline
CID 131072578
3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile
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3-bromo-5-(2-methoxyethylamino)benzonitrile
CID 68773351
3-bromo-5-(2,2-difluoroethylamino)benzonitrile
CID 102817004
3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile
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3-bromo-5-(3-butoxypropylamino)benzonitrile
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3-bromo-5-[(1-ethylcyclopentyl)methylamino]benzonitrile
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methyl 2-(3-bromo-5-cyanoanilino)acetate
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(cyclohexylmethylamino)benzonitrile?
The IUPAC name of 3-bromo-5-(cyclohexylmethylamino)benzonitrile (CID 102815338) is 3-bromo-5-(cyclohexylmethylamino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(cyclohexylmethylamino)benzonitrile?
The canonical SMILES for 3-bromo-5-(cyclohexylmethylamino)benzonitrile is N#Cc1cc(Br)cc(NCC2CCCCC2)c1.
What is the InChIKey of 3-bromo-5-(cyclohexylmethylamino)benzonitrile?
The InChIKey is NKVQBMCHIOJCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2/c15-13-6-12(9-16)7-14(8-13)17-10-11-4-2-1-3-5-11/h6-8,11,17H,1-5,10H2.
What are the key properties of 3-bromo-5-(cyclohexylmethylamino)benzonitrile?
3-bromo-5-(cyclohexylmethylamino)benzonitrile has a molecular weight of 293.21 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(cyclohexylmethylamino)benzonitrile is sourced from PubChem (CID 102815338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).