4-[(2-cyano-5-ethylcyclohexyl)-methylamino]benzonitrile

C17H21N3 — CID 62969646

IUPAC4-[(2-cyano-5-ethylcyclohexyl)-methylamino]benzonitrile
SMILESCCC1CCC(C#N)C(N(C)c2ccc(C#N)cc2)C1
InChIInChI=1S/C17H21N3/c1-3-13-4-7-15(12-19)17(10-13)20(2)16-8-5-14(11-18)6-9-16/h5-6,8-9,13,15,17H,3-4,7,10H2,1-2H3
InChIKeyHSKZNIAKUCHRCB-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.71
Rot. Bonds3

About 4-[(2-cyano-5-ethylcyclohexyl)-methylamino]benzonitrile

4-[(2-cyano-5-ethylcyclohexyl)-methylamino]benzonitrile (PubChem CID 62969646) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 4-[(2-cyano-5-ethylcyclohexyl)-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(2-cyano-5-ethylcyclohexyl)-methylamino]benzonitrile
PubChem CID62969646
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name4-[(2-cyano-5-ethylcyclohexyl)-methylamino]benzonitrile
SMILESCCC1CCC(C#N)C(N(C)c2ccc(C#N)cc2)C1
InChIInChI=1S/C17H21N3/c1-3-13-4-7-15(12-19)17(10-13)20(2)16-8-5-14(11-18)6-9-16/h5-6,8-9,13,15,17H,3-4,7,10H2,1-2H3
InChIKeyHSKZNIAKUCHRCB-UHFFFAOYSA-N
XLogP3.71
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-5-ethylcyclohexyl)-methylamino]benzonitrile?
The IUPAC name of 4-[(2-cyano-5-ethylcyclohexyl)-methylamino]benzonitrile (CID 62969646) is 4-[(2-cyano-5-ethylcyclohexyl)-methylamino]benzonitrile.
What is the SMILES notation for 4-[(2-cyano-5-ethylcyclohexyl)-methylamino]benzonitrile?
The canonical SMILES for 4-[(2-cyano-5-ethylcyclohexyl)-methylamino]benzonitrile is CCC1CCC(C#N)C(N(C)c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[(2-cyano-5-ethylcyclohexyl)-methylamino]benzonitrile?
The InChIKey is HSKZNIAKUCHRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-3-13-4-7-15(12-19)17(10-13)20(2)16-8-5-14(11-18)6-9-16/h5-6,8-9,13,15,17H,3-4,7,10H2,1-2H3.
What are the key properties of 4-[(2-cyano-5-ethylcyclohexyl)-methylamino]benzonitrile?
4-[(2-cyano-5-ethylcyclohexyl)-methylamino]benzonitrile has a molecular weight of 267.38 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-5-ethylcyclohexyl)-methylamino]benzonitrile is sourced from PubChem (CID 62969646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).