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

C17H24N2O — CID 65084149

IUPAC2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile
SMILESCCC1CCCC(Nc2cccc(OCC#N)c2)CC1
InChIInChI=1S/C17H24N2O/c1-2-14-5-3-6-15(10-9-14)19-16-7-4-8-17(13-16)20-12-11-18/h4,7-8,13-15,19H,2-3,5-6,9-10,12H2,1H3
InChIKeyYSDLYUOJBSNJRM-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.36
Rot. Bonds5

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

2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile (PubChem CID 65084149) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile
PubChem CID65084149
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile
SMILESCCC1CCCC(Nc2cccc(OCC#N)c2)CC1
InChIInChI=1S/C17H24N2O/c1-2-14-5-3-6-15(10-9-14)19-16-7-4-8-17(13-16)20-12-11-18/h4,7-8,13-15,19H,2-3,5-6,9-10,12H2,1H3
InChIKeyYSDLYUOJBSNJRM-UHFFFAOYSA-N
XLogP4.36
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile
CID 43721135
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
4-ethyl-N-phenylcycloheptan-1-amine
CID 65082236
4-ethyl-N-[3-(methoxymethyl)phenyl]cycloheptan-1-amine
CID 65084477
N-[3-(cyanomethoxy)phenyl]-1-cyclohexylmethanesulfonamide
CID 61453579
N-(3-ethylcyclopentyl)-3-propoxyaniline
CID 64501066
2-[3-[(2,2-dimethylcyclopentyl)amino]phenoxy]acetonitrile
CID 79860485
2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile
CID 65084249
4-ethyl-N-(3-pyrrolidin-1-ylphenyl)cycloheptan-1-amine
CID 65083445
2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile
CID 80554089

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile (CID 65084149) is 2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile is CCC1CCCC(Nc2cccc(OCC#N)c2)CC1.
What is the InChIKey of 2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile?
The InChIKey is YSDLYUOJBSNJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-2-14-5-3-6-15(10-9-14)19-16-7-4-8-17(13-16)20-12-11-18/h4,7-8,13-15,19H,2-3,5-6,9-10,12H2,1H3.
What are the key properties of 2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile?
2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile has a molecular weight of 272.39 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile is sourced from PubChem (CID 65084149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).