3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile

C17H23BrN2 — CID 107428188

IUPAC3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile
SMILESCC(C)CC1CCCC(Nc2ccc(C#N)cc2Br)C1
InChIInChI=1S/C17H23BrN2/c1-12(2)8-13-4-3-5-15(9-13)20-17-7-6-14(11-19)10-16(17)18/h6-7,10,12-13,15,20H,3-5,8-9H2,1-2H3
InChIKeyFURARVUNHAMCEW-UHFFFAOYSA-N
MW335.29 g/mol
LogP5.34
Rot. Bonds4

About 3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile

3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile (PubChem CID 107428188) has the molecular formula C17H23BrN2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile
PubChem CID107428188
Molecular FormulaC17H23BrN2
Molecular Weight335.29 g/mol
Exact Mass334.10
IUPAC Name3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile
SMILESCC(C)CC1CCCC(Nc2ccc(C#N)cc2Br)C1
InChIInChI=1S/C17H23BrN2/c1-12(2)8-13-4-3-5-15(9-13)20-17-7-6-14(11-19)10-16(17)18/h6-7,10,12-13,15,20H,3-5,8-9H2,1-2H3
InChIKeyFURARVUNHAMCEW-UHFFFAOYSA-N
XLogP5.34
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile?
The IUPAC name of 3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile (CID 107428188) is 3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile is CC(C)CC1CCCC(Nc2ccc(C#N)cc2Br)C1.
What is the InChIKey of 3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile?
The InChIKey is FURARVUNHAMCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2/c1-12(2)8-13-4-3-5-15(9-13)20-17-7-6-14(11-19)10-16(17)18/h6-7,10,12-13,15,20H,3-5,8-9H2,1-2H3.
What are the key properties of 3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile?
3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile has a molecular weight of 335.29 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 107428188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).