3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile

C14H17BrN2O — CID 82810399

IUPAC3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
SMILESN#Cc1ccc(NC2(CO)CCCCC2)c(Br)c1
InChIInChI=1S/C14H17BrN2O/c15-12-8-11(9-16)4-5-13(12)17-14(10-18)6-2-1-3-7-14/h4-5,8,17-18H,1-3,6-7,10H2
InChIKeyVGFAKMHKHBJMBY-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.43
Rot. Bonds3

About 3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile

3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile (PubChem CID 82810399) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
PubChem CID82810399
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
SMILESN#Cc1ccc(NC2(CO)CCCCC2)c(Br)c1
InChIInChI=1S/C14H17BrN2O/c15-12-8-11(9-16)4-5-13(12)17-14(10-18)6-2-1-3-7-14/h4-5,8,17-18H,1-3,6-7,10H2
InChIKeyVGFAKMHKHBJMBY-UHFFFAOYSA-N
XLogP3.43
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
CID 114170315
4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile
CID 62521501
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 114905281
5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 55087026
2-(1-aminocyclohexyl)-N-(2-bromo-4-cyanophenyl)acetamide
CID 64685034
4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile
CID 63083467
2-bromo-6-[[1-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 114881424
3-[[1-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 102817459
1-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107792131
4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 104711878
[1-(5-bromo-2-nitroanilino)cyclohexyl]methanol
CID 65343189
3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
CID 82809081

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile?
The IUPAC name of 3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile (CID 82810399) is 3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile is N#Cc1ccc(NC2(CO)CCCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile?
The InChIKey is VGFAKMHKHBJMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c15-12-8-11(9-16)4-5-13(12)17-14(10-18)6-2-1-3-7-14/h4-5,8,17-18H,1-3,6-7,10H2.
What are the key properties of 3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile?
3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile has a molecular weight of 309.21 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 82810399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).