2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile

C14H17BrN2O — CID 114881116

IUPAC2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile
SMILESN#Cc1c(Br)cccc1NCC1CCCCC1O
InChIInChI=1S/C14H17BrN2O/c15-12-5-3-6-13(11(12)8-16)17-9-10-4-1-2-7-14(10)18/h3,5-6,10,14,17-18H,1-2,4,7,9H2
InChIKeyGBECFWATZOKTOC-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.28
Rot. Bonds3

About 2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile

2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile (PubChem CID 114881116) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile
PubChem CID114881116
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile
SMILESN#Cc1c(Br)cccc1NCC1CCCCC1O
InChIInChI=1S/C14H17BrN2O/c15-12-5-3-6-13(11(12)8-16)17-9-10-4-1-2-7-14(10)18/h3,5-6,10,14,17-18H,1-2,4,7,9H2
InChIKeyGBECFWATZOKTOC-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 104982744
2-bromo-6-(3-cyclopentylpropylamino)benzonitrile
CID 106011522
2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024686
2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 114884527
2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile
CID 114881190
4-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 64911456
4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114880061
4-(3-bromo-2-cyanoanilino)butanamide
CID 114880659
2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114881316
2-bromo-6-(2-bromoanilino)benzonitrile
CID 114880504
4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide
CID 114881181
2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile
CID 114884923

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile (CID 114881116) is 2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile is N#Cc1c(Br)cccc1NCC1CCCCC1O.
What is the InChIKey of 2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile?
The InChIKey is GBECFWATZOKTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c15-12-5-3-6-13(11(12)8-16)17-9-10-4-1-2-7-14(10)18/h3,5-6,10,14,17-18H,1-2,4,7,9H2.
What are the key properties of 2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile?
2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile has a molecular weight of 309.21 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile is sourced from PubChem (CID 114881116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).