4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile

C17H24N2 — CID 63994071

IUPAC4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile
SMILESCC1CCC(NC(C)c2ccc(C#N)cc2)C(C)C1
InChIInChI=1S/C17H24N2/c1-12-4-9-17(13(2)10-12)19-14(3)16-7-5-15(11-18)6-8-16/h5-8,12-14,17,19H,4,9-10H2,1-3H3
InChIKeyMDFUZKDPSUNCOT-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.03
Rot. Bonds3

About 4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile

4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile (PubChem CID 63994071) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile
PubChem CID63994071
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile
SMILESCC1CCC(NC(C)c2ccc(C#N)cc2)C(C)C1
InChIInChI=1S/C17H24N2/c1-12-4-9-17(13(2)10-12)19-14(3)16-7-5-15(11-18)6-8-16/h5-8,12-14,17,19H,4,9-10H2,1-3H3
InChIKeyMDFUZKDPSUNCOT-UHFFFAOYSA-N
XLogP4.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile (CID 63994071) is 4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile is CC1CCC(NC(C)c2ccc(C#N)cc2)C(C)C1.
What is the InChIKey of 4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile?
The InChIKey is MDFUZKDPSUNCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-12-4-9-17(13(2)10-12)19-14(3)16-7-5-15(11-18)6-8-16/h5-8,12-14,17,19H,4,9-10H2,1-3H3.
What are the key properties of 4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile?
4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile has a molecular weight of 256.39 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 63994071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).