3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile

C18H26N2 — CID 60973082

IUPAC3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile
SMILESCCC1CCC(CNC(C)c2cccc(C#N)c2)CC1
InChIInChI=1S/C18H26N2/c1-3-15-7-9-16(10-8-15)13-20-14(2)18-6-4-5-17(11-18)12-19/h4-6,11,14-16,20H,3,7-10,13H2,1-2H3
InChIKeyDFRDKGPMSXPQON-UHFFFAOYSA-N
MW270.42 g/mol
LogP4.43
Rot. Bonds5

About 3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile

3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile (PubChem CID 60973082) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile
PubChem CID60973082
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile
SMILESCCC1CCC(CNC(C)c2cccc(C#N)c2)CC1
InChIInChI=1S/C18H26N2/c1-3-15-7-9-16(10-8-15)13-20-14(2)18-6-4-5-17(11-18)12-19/h4-6,11,14-16,20H,3,7-10,13H2,1-2H3
InChIKeyDFRDKGPMSXPQON-UHFFFAOYSA-N
XLogP4.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(cyclobutylmethylamino)ethyl]benzonitrile
CID 43775260
3-[1-(cyclohexylmethylamino)ethyl]benzonitrile
CID 43775658
3-[1-[(4-ethylcyclohexyl)amino]ethyl]benzonitrile
CID 61466987
N-[(4-ethylcyclohexyl)methyl]-1-(3-methylphenyl)ethanamine
CID 55191785
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile
CID 61207369
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[1-(2-cyclopentylethylamino)ethyl]benzonitrile
CID 54931681
3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile
CID 54907263
3-[1-(2-methoxyethylamino)ethyl]benzonitrile
CID 43756311
3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile
CID 102903956
3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile
CID 43761537

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile (CID 60973082) is 3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile is CCC1CCC(CNC(C)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile?
The InChIKey is DFRDKGPMSXPQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-3-15-7-9-16(10-8-15)13-20-14(2)18-6-4-5-17(11-18)12-19/h4-6,11,14-16,20H,3,7-10,13H2,1-2H3.
What are the key properties of 3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile?
3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile has a molecular weight of 270.42 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile is sourced from PubChem (CID 60973082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).