2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile

C16H22N2O — CID 107466643

IUPAC2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile
SMILESCCC1CCCC(Nc2c(C#N)cccc2OC)C1
InChIInChI=1S/C16H22N2O/c1-3-12-6-4-8-14(10-12)18-16-13(11-17)7-5-9-15(16)19-2/h5,7,9,12,14,18H,3-4,6,8,10H2,1-2H3
InChIKeyOMHHRRFMTTZNOU-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.95
Rot. Bonds4

About 2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile

2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile (PubChem CID 107466643) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile
PubChem CID107466643
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile
SMILESCCC1CCCC(Nc2c(C#N)cccc2OC)C1
InChIInChI=1S/C16H22N2O/c1-3-12-6-4-8-14(10-12)18-16-13(11-17)7-5-9-15(16)19-2/h5,7,9,12,14,18H,3-4,6,8,10H2,1-2H3
InChIKeyOMHHRRFMTTZNOU-UHFFFAOYSA-N
XLogP3.95
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile
CID 107467482
2-[(4-hydroxycyclohexyl)amino]-3-methoxybenzonitrile
CID 107466646
4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile
CID 107788181
2-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-methoxybenzonitrile
CID 107466821
2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile
CID 107467134
3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile
CID 107466782
5-amino-2-[(3-ethylcyclohexyl)amino]benzonitrile
CID 64749210
2-(cyclobutylamino)-3-methylbenzonitrile
CID 107106808
N-(3-ethylcyclohexyl)-6-methoxypyridin-2-amine
CID 64742812
2-[[(3-ethylcyclohexyl)amino]methyl]-6-methoxyphenol
CID 64742005
3-methoxy-2-[(2-methylsulfonylcyclopentyl)amino]benzonitrile
CID 107466799
2-cyano-N-(3-ethylcyclohexyl)benzenesulfonamide
CID 64747639

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile?
The IUPAC name of 2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile (CID 107466643) is 2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile is CCC1CCCC(Nc2c(C#N)cccc2OC)C1.
What is the InChIKey of 2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile?
The InChIKey is OMHHRRFMTTZNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-3-12-6-4-8-14(10-12)18-16-13(11-17)7-5-9-15(16)19-2/h5,7,9,12,14,18H,3-4,6,8,10H2,1-2H3.
What are the key properties of 2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile?
2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile has a molecular weight of 258.36 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile is sourced from PubChem (CID 107466643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).