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

C18H20N2O — CID 81355239

IUPAC3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
SMILESCOc1cccc([C@@H](C)NCC(C#N)c2ccccc2)c1
InChIInChI=1S/C18H20N2O/c1-14(16-9-6-10-18(11-16)21-2)20-13-17(12-19)15-7-4-3-5-8-15/h3-11,14,17,20H,13H2,1-2H3/t14-,17?/m1/s1
InChIKeyGOKUNGJIUPOEBB-XPCCGILXSA-N
MW280.37 g/mol
LogP3.65
Rot. Bonds6

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

3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile (PubChem CID 81355239) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
PubChem CID81355239
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
SMILESCOc1cccc([C@@H](C)NCC(C#N)c2ccccc2)c1
InChIInChI=1S/C18H20N2O/c1-14(16-9-6-10-18(11-16)21-2)20-13-17(12-19)15-7-4-3-5-8-15/h3-11,14,17,20H,13H2,1-2H3/t14-,17?/m1/s1
InChIKeyGOKUNGJIUPOEBB-XPCCGILXSA-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-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81368483
3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81365300
4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373125
1-N-[1-(3-methoxyphenyl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913145
2-phenyl-3-(1-pyridin-4-ylethylamino)propanenitrile
CID 64536611
3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropan-1-ol
CID 104881509
N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 81372969
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373348
1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butan-2-ol
CID 81373116
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81354880
1-(3-methoxyphenyl)-N-[(1-phenylcyclopropyl)methyl]ethanamine
CID 71862794
(1R)-N-[(2-bromophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376650

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile?
The IUPAC name of 3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile (CID 81355239) is 3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile?
The canonical SMILES for 3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile is COc1cccc([C@@H](C)NCC(C#N)c2ccccc2)c1.
What is the InChIKey of 3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile?
The InChIKey is GOKUNGJIUPOEBB-XPCCGILXSA-N. The full InChI is InChI=1S/C18H20N2O/c1-14(16-9-6-10-18(11-16)21-2)20-13-17(12-19)15-7-4-3-5-8-15/h3-11,14,17,20H,13H2,1-2H3/t14-,17?/m1/s1.
What are the key properties of 3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile?
3-[[(1R)-1-(3-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-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile is sourced from PubChem (CID 81355239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).