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

C18H20N2O — CID 81390162

IUPAC3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
SMILESCOc1ccccc1[C@H](C)NC(CC#N)c1ccccc1
InChIInChI=1S/C18H20N2O/c1-14(16-10-6-7-11-18(16)21-2)20-17(12-13-19)15-8-4-3-5-9-15/h3-11,14,17,20H,12H2,1-2H3/t14-,17?/m0/s1
InChIKeyKBSOAOUCADYHHD-MBIQTGHCSA-N
MW280.37 g/mol
LogP4.00
Rot. Bonds6

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

3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile (PubChem CID 81390162) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
PubChem CID81390162
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
SMILESCOc1ccccc1[C@H](C)NC(CC#N)c1ccccc1
InChIInChI=1S/C18H20N2O/c1-14(16-10-6-7-11-18(16)21-2)20-17(12-13-19)15-8-4-3-5-9-15/h3-11,14,17,20H,12H2,1-2H3/t14-,17?/m0/s1
InChIKeyKBSOAOUCADYHHD-MBIQTGHCSA-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

3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81354880
3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81347485
1-(4-fluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine
CID 81389010
3-(2-methoxyanilino)-3-phenylpropanenitrile
CID 62778351
(1R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-1-phenylethanamine
CID 13234523
(1R)-1-(2-methoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]ethanamine
CID 11346678
3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile
CID 62780205
3-[1-(2-methoxyphenyl)ethylamino]propanenitrile
CID 43183181
(1R)-1-(2-methoxyphenyl)-N-[(1S)-1-phenylethyl]but-3-en-1-amine
CID 10802793
3-[(4-hydroxy-1-methoxybutan-2-yl)amino]-3-phenylpropanenitrile
CID 106159929
3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile
CID 102905343
4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile
CID 81387219

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile?
The IUPAC name of 3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile (CID 81390162) is 3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile.
What is the SMILES notation for 3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile?
The canonical SMILES for 3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile is COc1ccccc1[C@H](C)NC(CC#N)c1ccccc1.
What is the InChIKey of 3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile?
The InChIKey is KBSOAOUCADYHHD-MBIQTGHCSA-N. The full InChI is InChI=1S/C18H20N2O/c1-14(16-10-6-7-11-18(16)21-2)20-17(12-13-19)15-8-4-3-5-9-15/h3-11,14,17,20H,12H2,1-2H3/t14-,17?/m0/s1.
What are the key properties of 3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile?
3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile 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 3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile is sourced from PubChem (CID 81390162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).