2-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenoxy]acetonitrile

C16H22N2O2 — CID 64852502

IUPAC2-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenoxy]acetonitrile
SMILESCCOC1CC(Nc2cccc(OCC#N)c2)C1(C)C
InChIInChI=1S/C16H22N2O2/c1-4-19-15-11-14(16(15,2)3)18-12-6-5-7-13(10-12)20-9-8-17/h5-7,10,14-15,18H,4,9,11H2,1-3H3
InChIKeyGWTJTSDYLZCBAX-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.20
Rot. Bonds6

About 2-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenoxy]acetonitrile

2-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenoxy]acetonitrile (PubChem CID 64852502) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenoxy]acetonitrile
PubChem CID64852502
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenoxy]acetonitrile
SMILESCCOC1CC(Nc2cccc(OCC#N)c2)C1(C)C
InChIInChI=1S/C16H22N2O2/c1-4-19-15-11-14(16(15,2)3)18-12-6-5-7-13(10-12)20-9-8-17/h5-7,10,14-15,18H,4,9,11H2,1-3H3
InChIKeyGWTJTSDYLZCBAX-UHFFFAOYSA-N
XLogP3.20
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(2,2-dimethylcyclopentyl)amino]phenoxy]acetonitrile
CID 79860485
3-ethoxy-N-(3-ethoxyphenyl)spiro[3.3]heptan-1-amine
CID 65294372
N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline
CID 64852701
N-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4-dimethylaniline
CID 64850915
2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile
CID 43721135
2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile
CID 43721143
6-bromo-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyridin-3-amine
CID 114051597
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 64850321
2-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenol
CID 107678106
2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile
CID 65084149
N-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4,5-trifluoroaniline
CID 64850764
2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile
CID 79458944

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenoxy]acetonitrile (CID 64852502) is 2-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenoxy]acetonitrile is CCOC1CC(Nc2cccc(OCC#N)c2)C1(C)C.
What is the InChIKey of 2-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenoxy]acetonitrile?
The InChIKey is GWTJTSDYLZCBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-19-15-11-14(16(15,2)3)18-12-6-5-7-13(10-12)20-9-8-17/h5-7,10,14-15,18H,4,9,11H2,1-3H3.
What are the key properties of 2-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenoxy]acetonitrile?
2-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenoxy]acetonitrile has a molecular weight of 274.36 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenoxy]acetonitrile is sourced from PubChem (CID 64852502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).