2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile

C18H20N2O — CID 63011584

IUPAC2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile
SMILESCC(Cc1ccccc1)NCc1ccc(OCC#N)cc1
InChIInChI=1S/C18H20N2O/c1-15(13-16-5-3-2-4-6-16)20-14-17-7-9-18(10-8-17)21-12-11-19/h2-10,15,20H,12-14H2,1H3
InChIKeyJHPKYAHBAMEGLL-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.31
Rot. Bonds7

About 2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile

2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile (PubChem CID 63011584) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile
PubChem CID63011584
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile
SMILESCC(Cc1ccccc1)NCc1ccc(OCC#N)cc1
InChIInChI=1S/C18H20N2O/c1-15(13-16-5-3-2-4-6-16)20-14-17-7-9-18(10-8-17)21-12-11-19/h2-10,15,20H,12-14H2,1H3
InChIKeyJHPKYAHBAMEGLL-UHFFFAOYSA-N
XLogP3.31
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 43776316
1-phenyl-N-[(4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 63010555
2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 61223958
2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile
CID 93027675
2-[4-[[(2-hydroxy-1-phenylethyl)amino]methyl]phenoxy]acetonitrile
CID 63182209
methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate
CID 60781956
4-[2-(benzylamino)propyl]phenol;hydrobromide
CID 54609236
N-[[4-(difluoromethyl)phenyl]methyl]-1-phenylpropan-2-amine
CID 115523981
2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
(2R)-4-phenyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-2-amine
CID 51526999
2-[[4-(cyanomethoxy)phenyl]methylamino]-N,4-dimethylpentanamide
CID 43792120
2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile
CID 60935691

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile (CID 63011584) is 2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile is CC(Cc1ccccc1)NCc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile?
The InChIKey is JHPKYAHBAMEGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-15(13-16-5-3-2-4-6-16)20-14-17-7-9-18(10-8-17)21-12-11-19/h2-10,15,20H,12-14H2,1H3.
What are the key properties of 2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile?
2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 63011584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).