2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile

C17H23BrN2 — CID 107276645

IUPAC2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile
SMILESCC1(C)CC(Nc2ccc(C#N)c(Br)c2)CC(C)(C)C1
InChIInChI=1S/C17H23BrN2/c1-16(2)8-14(9-17(3,4)11-16)20-13-6-5-12(10-19)15(18)7-13/h5-7,14,20H,8-9,11H2,1-4H3
InChIKeyXKYCLLVMUFKBHB-UHFFFAOYSA-N
MW335.29 g/mol
LogP5.34
Rot. Bonds2

About 2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile

2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile (PubChem CID 107276645) has the molecular formula C17H23BrN2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile
PubChem CID107276645
Molecular FormulaC17H23BrN2
Molecular Weight335.29 g/mol
Exact Mass334.10
IUPAC Name2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile
SMILESCC1(C)CC(Nc2ccc(C#N)c(Br)c2)CC(C)(C)C1
InChIInChI=1S/C17H23BrN2/c1-16(2)8-14(9-17(3,4)11-16)20-13-6-5-12(10-19)15(18)7-13/h5-7,14,20H,8-9,11H2,1-4H3
InChIKeyXKYCLLVMUFKBHB-UHFFFAOYSA-N
XLogP5.34
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.29
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile
CID 107276709
2-bromo-4-[(2-methylcyclopropyl)amino]benzonitrile
CID 107276281
2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 107276790
3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 112681853
2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile
CID 80692757
5-amino-2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile
CID 103965284
3-fluoro-5-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile
CID 102817183
2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile
CID 107276202
2-bromo-4-(1-cyclohexylethylamino)benzonitrile
CID 107276282
4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998881
3-bromo-N-(3,3-dimethylcyclopentyl)-4-methylaniline
CID 80706050
2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile
CID 107425284

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile?
The IUPAC name of 2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile (CID 107276645) is 2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile is CC1(C)CC(Nc2ccc(C#N)c(Br)c2)CC(C)(C)C1.
What is the InChIKey of 2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile?
The InChIKey is XKYCLLVMUFKBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2/c1-16(2)8-14(9-17(3,4)11-16)20-13-6-5-12(10-19)15(18)7-13/h5-7,14,20H,8-9,11H2,1-4H3.
What are the key properties of 2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile?
2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile has a molecular weight of 335.29 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 107276645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).