2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile

C18H20N2O — CID 43755916

IUPAC2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
SMILESCC(NC(C)c1ccc(OCC#N)cc1)c1ccccc1
InChIInChI=1S/C18H20N2O/c1-14(16-6-4-3-5-7-16)20-15(2)17-8-10-18(11-9-17)21-13-12-19/h3-11,14-15,20H,13H2,1-2H3
InChIKeyACHVSVWQRRUJOD-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.00
Rot. Bonds6

About 2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile

2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile (PubChem CID 43755916) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
PubChem CID43755916
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
SMILESCC(NC(C)c1ccc(OCC#N)cc1)c1ccccc1
InChIInChI=1S/C18H20N2O/c1-14(16-6-4-3-5-7-16)20-15(2)17-8-10-18(11-9-17)21-13-12-19/h3-11,14-15,20H,13H2,1-2H3
InChIKeyACHVSVWQRRUJOD-UHFFFAOYSA-N
XLogP4.00
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[1-[[(1R)-1-pyridin-2-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81393551
2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81395331
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-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile
CID 103271698
methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate
CID 60781566
2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile
CID 65468956
2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile
CID 61402110
2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
CID 43203276
2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
CID 55021387
4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid
CID 60782816

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile (CID 43755916) is 2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile is CC(NC(C)c1ccc(OCC#N)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile?
The InChIKey is ACHVSVWQRRUJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-14(16-6-4-3-5-7-16)20-15(2)17-8-10-18(11-9-17)21-13-12-19/h3-11,14-15,20H,13H2,1-2H3.
What are the key properties of 2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile?
2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile has a molecular weight of 280.37 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 43755916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).