2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile

C18H26N2O — CID 103883947

IUPAC2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile
SMILESCC1CCCC(CNC(C)c2ccc(OCC#N)cc2)C1
InChIInChI=1S/C18H26N2O/c1-14-4-3-5-16(12-14)13-20-15(2)17-6-8-18(9-7-17)21-11-10-19/h6-9,14-16,20H,3-5,11-13H2,1-2H3
InChIKeyOEIHUJGBOJBDER-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.07
Rot. Bonds6

About 2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile

2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile (PubChem CID 103883947) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile
PubChem CID103883947
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile
SMILESCC1CCCC(CNC(C)c2ccc(OCC#N)cc2)C1
InChIInChI=1S/C18H26N2O/c1-14-4-3-5-16(12-14)13-20-15(2)17-6-8-18(9-7-17)21-11-10-19/h6-9,14-16,20H,3-5,11-13H2,1-2H3
InChIKeyOEIHUJGBOJBDER-UHFFFAOYSA-N
XLogP4.07
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[1-[(4-hydroxycyclohexyl)methylamino]ethyl]phenoxy]acetonitrile
CID 106126098
2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile
CID 103913730
(1S)-1-(4-bromophenyl)-N-[(3-methylcyclohexyl)methyl]ethanamine
CID 81359380
2-[1-[4-(cyanomethoxy)phenyl]ethylamino]cyclopentane-1-carbonitrile
CID 62960931
(1S)-N-(cyclobutylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 81371090
N-[(3-methylcyclohexyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103884007
N-(cyclopentylmethyl)-1-[4-(2-methylpropoxy)phenyl]ethanamine
CID 43370779
2-[4-[1-[(1-cyclopropylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile
CID 103922020
2-[4-[1-(1-cyclopropylethylamino)ethyl]phenoxy]acetonitrile
CID 43776527
2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile
CID 103921936
3-[[1-(4-propoxyphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 103785946
2-[4-[1-[(2-ethylcyclohexyl)amino]ethyl]phenoxy]acetonitrile
CID 43784266

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile (CID 103883947) is 2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile is CC1CCCC(CNC(C)c2ccc(OCC#N)cc2)C1.
What is the InChIKey of 2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile?
The InChIKey is OEIHUJGBOJBDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-14-4-3-5-16(12-14)13-20-15(2)17-6-8-18(9-7-17)21-11-10-19/h6-9,14-16,20H,3-5,11-13H2,1-2H3.
What are the key properties of 2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile?
2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile has a molecular weight of 286.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 103883947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).