2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile

C15H19BrN2O — CID 107276475

IUPAC2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2CCCCC2CO)cc1Br
InChIInChI=1S/C15H19BrN2O/c16-15-7-14(6-5-11(15)8-17)18-9-12-3-1-2-4-13(12)10-19/h5-7,12-13,18-19H,1-4,9-10H2
InChIKeyVBWSORMATAASRL-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.53
Rot. Bonds4

About 2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile

2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile (PubChem CID 107276475) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
PubChem CID107276475
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2CCCCC2CO)cc1Br
InChIInChI=1S/C15H19BrN2O/c16-15-7-14(6-5-11(15)8-17)18-9-12-3-1-2-4-13(12)10-19/h5-7,12-13,18-19H,1-4,9-10H2
InChIKeyVBWSORMATAASRL-UHFFFAOYSA-N
XLogP3.53
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[(2-methylcyclopentyl)methylamino]benzonitrile
CID 107418654
[2-[(3,4-dimethylanilino)methyl]cyclohexyl]methanol
CID 83961364
3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pyridazine-4-carbonitrile
CID 80509988
[2-[[4-(ethylamino)anilino]methyl]cyclohexyl]methanol
CID 83962394
2-chloro-4-[[(1R,2S)-2-hydroxycyclopentyl]methylamino]benzonitrile
CID 95778487
2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile
CID 95778489
2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 107933931
2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 115499554
2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 107280349
4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile
CID 107280864
2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
CID 107865829
2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile
CID 106172235

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile?
The IUPAC name of 2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile (CID 107276475) is 2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile?
The canonical SMILES for 2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile is N#Cc1ccc(NCC2CCCCC2CO)cc1Br.
What is the InChIKey of 2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile?
The InChIKey is VBWSORMATAASRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c16-15-7-14(6-5-11(15)8-17)18-9-12-3-1-2-4-13(12)10-19/h5-7,12-13,18-19H,1-4,9-10H2.
What are the key properties of 2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile?
2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile has a molecular weight of 323.23 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile is sourced from PubChem (CID 107276475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).