3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile

C18H20N2 — CID 81364071

IUPAC3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile
SMILESCc1cccc([C@H](C)NC(C)c2cccc(C#N)c2)c1
InChIInChI=1S/C18H20N2/c1-13-6-4-8-17(10-13)14(2)20-15(3)18-9-5-7-16(11-18)12-19/h4-11,14-15,20H,1-3H3/t14-,15?/m0/s1
InChIKeyQTYUFYOAOOBIDM-MLCCFXAWSA-N
MW264.37 g/mol
LogP4.28
Rot. Bonds4

About 3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile

3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile (PubChem CID 81364071) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile
PubChem CID81364071
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile
SMILESCc1cccc([C@H](C)NC(C)c2cccc(C#N)c2)c1
InChIInChI=1S/C18H20N2/c1-13-6-4-8-17(10-13)14(2)20-15(3)18-9-5-7-16(11-18)12-19/h4-11,14-15,20H,1-3H3/t14-,15?/m0/s1
InChIKeyQTYUFYOAOOBIDM-MLCCFXAWSA-N
XLogP4.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971
3-[1-[1-(3-hydroxyphenyl)ethylamino]ethyl]benzonitrile
CID 43791627
3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81382624
(1R)-N-[1-(3-methylphenyl)ethyl]-1-phenylethanamine
CID 79040987
3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile
CID 81367263
4-[1-(3-methylphenyl)ethylamino]benzonitrile
CID 43763775
3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile
CID 43775771
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
1-(4-methylphenyl)-N-[1-(3-methylphenyl)ethyl]ethanamine
CID 54863165
3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile
CID 60924468
3-[1-(3-methylpentan-2-ylamino)ethyl]benzonitrile
CID 54950155
3-[1-(1-pyridin-2-ylethylamino)ethyl]benzonitrile
CID 43767322

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile (CID 81364071) is 3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile is Cc1cccc([C@H](C)NC(C)c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile?
The InChIKey is QTYUFYOAOOBIDM-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H20N2/c1-13-6-4-8-17(10-13)14(2)20-15(3)18-9-5-7-16(11-18)12-19/h4-11,14-15,20H,1-3H3/t14-,15?/m0/s1.
What are the key properties of 3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile?
3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile has a molecular weight of 264.37 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 81364071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).