3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile

C18H20N2O — CID 81367263

IUPAC3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile
SMILESCOc1ccc([C@@H](C)NC(C)c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H20N2O/c1-13(16-7-9-18(21-3)10-8-16)20-14(2)17-6-4-5-15(11-17)12-19/h4-11,13-14,20H,1-3H3/t13-,14?/m1/s1
InChIKeyPUXZUOUMTHLLAY-KWCCSABGSA-N
MW280.37 g/mol
LogP3.98
Rot. Bonds5

About 3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile

3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile (PubChem CID 81367263) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile
PubChem CID81367263
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile
SMILESCOc1ccc([C@@H](C)NC(C)c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H20N2O/c1-13(16-7-9-18(21-3)10-8-16)20-14(2)17-6-4-5-15(11-17)12-19/h4-11,13-14,20H,1-3H3/t13-,14?/m1/s1
InChIKeyPUXZUOUMTHLLAY-KWCCSABGSA-N
XLogP3.98
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971
3-[1-(4-methoxyphenyl)ethyl]benzonitrile
CID 173090876
3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81364071
3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]phenol
CID 81370710
3-[1-[1-(4-methoxyphenyl)ethylamino]ethyl]phenol
CID 43748561
3-[1-[1-(3-hydroxyphenyl)ethylamino]ethyl]benzonitrile
CID 43791627
3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81382624
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 12644064
3-[1-(3-methylpentan-2-ylamino)ethyl]benzonitrile
CID 54950155
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[cyano-(4-methoxyanilino)methyl]benzonitrile
CID 60987197
3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile
CID 43775771

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile (CID 81367263) is 3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile is COc1ccc([C@@H](C)NC(C)c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile?
The InChIKey is PUXZUOUMTHLLAY-KWCCSABGSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13(16-7-9-18(21-3)10-8-16)20-14(2)17-6-4-5-15(11-17)12-19/h4-11,13-14,20H,1-3H3/t13-,14?/m1/s1.
What are the key properties of 3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile?
3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 81367263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).