2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile

C17H23ClN2 — CID 43686839

IUPAC2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile
SMILESCC1CCC(C(C)C)C(Nc2ccc(Cl)c(C#N)c2)C1
InChIInChI=1S/C17H23ClN2/c1-11(2)15-6-4-12(3)8-17(15)20-14-5-7-16(18)13(9-14)10-19/h5,7,9,11-12,15,17,20H,4,6,8H2,1-3H3
InChIKeyJRSXMXUPMXIAMP-UHFFFAOYSA-N
MW290.84 g/mol
LogP5.08
Rot. Bonds3

About 2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile

2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile (PubChem CID 43686839) has the molecular formula C17H23ClN2 and a molecular weight of 290.84 g/mol. Its IUPAC name is 2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile
PubChem CID43686839
Molecular FormulaC17H23ClN2
Molecular Weight290.84 g/mol
Exact Mass290.15
IUPAC Name2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile
SMILESCC1CCC(C(C)C)C(Nc2ccc(Cl)c(C#N)c2)C1
InChIInChI=1S/C17H23ClN2/c1-11(2)15-6-4-12(3)8-17(15)20-14-5-7-16(18)13(9-14)10-19/h5,7,9,11-12,15,17,20H,4,6,8H2,1-3H3
InChIKeyJRSXMXUPMXIAMP-UHFFFAOYSA-N
XLogP5.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.84
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile?
The IUPAC name of 2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile (CID 43686839) is 2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile is CC1CCC(C(C)C)C(Nc2ccc(Cl)c(C#N)c2)C1.
What is the InChIKey of 2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile?
The InChIKey is JRSXMXUPMXIAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2/c1-11(2)15-6-4-12(3)8-17(15)20-14-5-7-16(18)13(9-14)10-19/h5,7,9,11-12,15,17,20H,4,6,8H2,1-3H3.
What are the key properties of 2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile?
2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile has a molecular weight of 290.84 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 43686839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).