2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile

C17H26N2O2 — CID 103271698

IUPAC2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile
SMILESCCOCC(NC(C)c1ccc(OCC#N)cc1)C(C)C
InChIInChI=1S/C17H26N2O2/c1-5-20-12-17(13(2)3)19-14(4)15-6-8-16(9-7-15)21-11-10-18/h6-9,13-14,17,19H,5,11-12H2,1-4H3
InChIKeyHARNCKKTDXNGKA-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.30
Rot. Bonds9

About 2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile

2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile (PubChem CID 103271698) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile
PubChem CID103271698
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile
SMILESCCOCC(NC(C)c1ccc(OCC#N)cc1)C(C)C
InChIInChI=1S/C17H26N2O2/c1-5-20-12-17(13(2)3)19-14(4)15-6-8-16(9-7-15)21-11-10-18/h6-9,13-14,17,19H,5,11-12H2,1-4H3
InChIKeyHARNCKKTDXNGKA-UHFFFAOYSA-N
XLogP3.30
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate
CID 60781566
2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81395331
N-[1-(4-ethoxyphenyl)ethyl]-2-methylpentan-3-amine
CID 43788964
2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile
CID 103922081
2-[4-[1-(1-cyclopropylethylamino)ethyl]phenoxy]acetonitrile
CID 43776527
2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile
CID 64630998
2-[4-[1-[[(1R)-1-pyridin-2-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81393551
2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile
CID 115566869
2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
CID 43203276
2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
CID 55021387
2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile
CID 113350674

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile (CID 103271698) is 2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile is CCOCC(NC(C)c1ccc(OCC#N)cc1)C(C)C.
What is the InChIKey of 2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile?
The InChIKey is HARNCKKTDXNGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-5-20-12-17(13(2)3)19-14(4)15-6-8-16(9-7-15)21-11-10-18/h6-9,13-14,17,19H,5,11-12H2,1-4H3.
What are the key properties of 2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile?
2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile has a molecular weight of 290.41 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 103271698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).