2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile

C16H22N2O — CID 43721135

IUPAC2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile
SMILESCCC1CCC(Nc2cccc(OCC#N)c2)CC1
InChIInChI=1S/C16H22N2O/c1-2-13-6-8-14(9-7-13)18-15-4-3-5-16(12-15)19-11-10-17/h3-5,12-14,18H,2,6-9,11H2,1H3
InChIKeyZAFHHLPRCBAABI-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.97
Rot. Bonds5

About 2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile

2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile (PubChem CID 43721135) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile
PubChem CID43721135
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile
SMILESCCC1CCC(Nc2cccc(OCC#N)c2)CC1
InChIInChI=1S/C16H22N2O/c1-2-13-6-8-14(9-7-13)18-15-4-3-5-16(12-15)19-11-10-17/h3-5,12-14,18H,2,6-9,11H2,1H3
InChIKeyZAFHHLPRCBAABI-UHFFFAOYSA-N
XLogP3.97
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile
CID 65084149
2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile
CID 43721143
2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile
CID 79458944
2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile
CID 65081691
N-(3-ethylcyclopentyl)-3-propoxyaniline
CID 64501066
2-[3-[(2,2-dimethylcyclopentyl)amino]phenoxy]acetonitrile
CID 79860485
N-[4-[[3-(cyanomethoxy)anilino]methyl]cyclohexyl]butane-2-sulfonamide
CID 70938968
N-[3-(cyanomethoxy)phenyl]-1-cyclohexylmethanesulfonamide
CID 61453579
N-cyclopropyl-3-(2-methylpropoxy)aniline
CID 103439181
N-cyclopropyl-3-(2-methoxyethoxy)aniline
CID 103439187
2-[3-(2,3-dihydro-1H-inden-1-ylamino)phenoxy]acetonitrile
CID 43721237
1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea
CID 51116767

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile (CID 43721135) is 2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile is CCC1CCC(Nc2cccc(OCC#N)c2)CC1.
What is the InChIKey of 2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile?
The InChIKey is ZAFHHLPRCBAABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-13-6-8-14(9-7-13)18-15-4-3-5-16(12-15)19-11-10-17/h3-5,12-14,18H,2,6-9,11H2,1H3.
What are the key properties of 2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile?
2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile is sourced from PubChem (CID 43721135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).