3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile

C18H20N2O — CID 81368483

IUPAC3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
SMILESCOc1ccc([C@H](C)NCC(C#N)c2ccccc2)cc1
InChIInChI=1S/C18H20N2O/c1-14(15-8-10-18(21-2)11-9-15)20-13-17(12-19)16-6-4-3-5-7-16/h3-11,14,17,20H,13H2,1-2H3/t14-,17?/m0/s1
InChIKeyPXOPEIARVRRKBP-MBIQTGHCSA-N
MW280.37 g/mol
LogP3.65
Rot. Bonds6

About 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile

3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile (PubChem CID 81368483) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
PubChem CID81368483
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
SMILESCOc1ccc([C@H](C)NCC(C#N)c2ccccc2)cc1
InChIInChI=1S/C18H20N2O/c1-14(15-8-10-18(21-2)11-9-15)20-13-17(12-19)16-6-4-3-5-7-16/h3-11,14,17,20H,13H2,1-2H3/t14-,17?/m0/s1
InChIKeyPXOPEIARVRRKBP-MBIQTGHCSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81355239
2-phenyl-3-(1-pyridin-4-ylethylamino)propanenitrile
CID 64536611
1-(4-methoxyphenyl)-2-(1-phenylethylamino)ethanol
CID 60766376
2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride
CID 11845550
3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81365300
3-(4-methoxybutan-2-ylamino)-2-phenylpropanenitrile
CID 64605677
2-(4-methoxyphenyl)-5-phenoxypentanenitrile
CID 82137631
1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol
CID 71136549
(2S)-1-(4-methoxyphenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 7025078
3-(4-methylpentan-2-ylamino)-2-phenylpropanenitrile
CID 64535813
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-methylbutan-1-amine
CID 81370465
3-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 2183586

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile?
The IUPAC name of 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile (CID 81368483) is 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile?
The canonical SMILES for 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile is COc1ccc([C@H](C)NCC(C#N)c2ccccc2)cc1.
What is the InChIKey of 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile?
The InChIKey is PXOPEIARVRRKBP-MBIQTGHCSA-N. The full InChI is InChI=1S/C18H20N2O/c1-14(15-8-10-18(21-2)11-9-15)20-13-17(12-19)16-6-4-3-5-7-16/h3-11,14,17,20H,13H2,1-2H3/t14-,17?/m0/s1.
What are the key properties of 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile?
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile has a molecular weight of 280.37 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile is sourced from PubChem (CID 81368483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).