2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile

C14H17BrN2O — CID 107280349

IUPAC2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2(O)CCCCC2)cc1Br
InChIInChI=1S/C14H17BrN2O/c15-13-8-12(5-4-11(13)9-16)17-10-14(18)6-2-1-3-7-14/h4-5,8,17-18H,1-3,6-7,10H2
InChIKeyPLHNXOUOFRRWFV-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.43
Rot. Bonds3

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

2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile (PubChem CID 107280349) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
PubChem CID107280349
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2(O)CCCCC2)cc1Br
InChIInChI=1S/C14H17BrN2O/c15-13-8-12(5-4-11(13)9-16)17-10-14(18)6-2-1-3-7-14/h4-5,8,17-18H,1-3,6-7,10H2
InChIKeyPLHNXOUOFRRWFV-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

2-bromo-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile
CID 107276558
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile
CID 81279642
1-[(3-methylanilino)methyl]cyclopentan-1-ol
CID 65210676
2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile
CID 107931306
2-bromo-4-[(2-methylcyclopentyl)methylamino]benzonitrile
CID 107418654
2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 107276475
2-bromo-4-(3-methylbut-2-enylamino)benzonitrile
CID 106188967
2-amino-4-[(1-hydroxycycloheptyl)methylamino]benzenesulfonamide
CID 79466711
2-bromo-4-(2-ethylbutylamino)benzonitrile
CID 107276756
2-bromo-4-(2-methoxyethylamino)benzonitrile
CID 107275717
4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 115669087
2-[(1-hydroxycyclopentyl)methylamino]-5-methylbenzonitrile
CID 107931300

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile (CID 107280349) is 2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile is N#Cc1ccc(NCC2(O)CCCCC2)cc1Br.
What is the InChIKey of 2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile?
The InChIKey is PLHNXOUOFRRWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c15-13-8-12(5-4-11(13)9-16)17-10-14(18)6-2-1-3-7-14/h4-5,8,17-18H,1-3,6-7,10H2.
What are the key properties of 2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile?
2-bromo-4-[(1-hydroxycyclohexyl)methylamino]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 2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile is sourced from PubChem (CID 107280349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).