4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile

C15H19BrN2O — CID 114902140

IUPAC4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCC1(CO)CCCCC1
InChIInChI=1S/C15H19BrN2O/c16-13-5-4-12(9-17)14(8-13)18-10-15(11-19)6-2-1-3-7-15/h4-5,8,18-19H,1-3,6-7,10-11H2
InChIKeyVJOMNJOMYDFQNX-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.68
Rot. Bonds4

About 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile

4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile (PubChem CID 114902140) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
PubChem CID114902140
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCC1(CO)CCCCC1
InChIInChI=1S/C15H19BrN2O/c16-13-5-4-12(9-17)14(8-13)18-10-15(11-19)6-2-1-3-7-15/h4-5,8,18-19H,1-3,6-7,10-11H2
InChIKeyVJOMNJOMYDFQNX-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 114901165
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 114905281
[1-[(2-amino-5-bromoanilino)methyl]cyclopentyl]methanol
CID 115358053
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 107533899
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile
CID 107927763
5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 112697546
2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114881316
2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 113444816
1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid
CID 114890254
2-(benzylamino)-4-bromobenzonitrile
CID 24903092
4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 114907469
5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile
CID 79479526

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile (CID 114902140) is 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile is N#Cc1ccc(Br)cc1NCC1(CO)CCCCC1.
What is the InChIKey of 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile?
The InChIKey is VJOMNJOMYDFQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c16-13-5-4-12(9-17)14(8-13)18-10-15(11-19)6-2-1-3-7-15/h4-5,8,18-19H,1-3,6-7,10-11H2.
What are the key properties of 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile?
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile has a molecular weight of 323.23 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile is sourced from PubChem (CID 114902140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).