3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile

C20H22N4 — CID 58650644

IUPAC3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile
SMILESN#CCCN[C@H](c1ccccc1)[C@@H](NCCC#N)c1ccccc1
InChIInChI=1S/C20H22N4/c21-13-7-15-23-19(17-9-3-1-4-10-17)20(24-16-8-14-22)18-11-5-2-6-12-18/h1-6,9-12,19-20,23-24H,7-8,15-16H2/t19-,20+
InChIKeyUOSGBHIGLINCHD-BGYRXZFFSA-N
MW318.42 g/mol
LogP3.48
Rot. Bonds9

About 3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile

3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile (PubChem CID 58650644) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile
PubChem CID58650644
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile
SMILESN#CCCN[C@H](c1ccccc1)[C@@H](NCCC#N)c1ccccc1
InChIInChI=1S/C20H22N4/c21-13-7-15-23-19(17-9-3-1-4-10-17)20(24-16-8-14-22)18-11-5-2-6-12-18/h1-6,9-12,19-20,23-24H,7-8,15-16H2/t19-,20+
InChIKeyUOSGBHIGLINCHD-BGYRXZFFSA-N
XLogP3.48
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(1R)-1-hydroxy-1,3-diphenylpropan-2-yl]amino]propanenitrile
CID 66751438
(1R,2R)-N,N'-dibutyl-1,2-diphenylethane-1,2-diamine
CID 100914664
N-(2-cyanoethyl)-2-hydroxy-2-phenylacetamide
CID 107168333
3-(1-phenylbutan-2-ylamino)propanenitrile
CID 79007282
3-(pent-3-ynylamino)-3-phenylpropanenitrile
CID 116643737
3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile
CID 81360357
4-(dimethylamino)-4-phenylbutanenitrile
CID 116910022
4-iodo-4-phenylbutanenitrile
CID 57240454
3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]propanenitrile
CID 28728329
3-[(2-hydroxy-1,2-diphenylethyl)amino]propan-1-ol
CID 14391185
3-[1-(3-fluorophenyl)propylamino]propanenitrile
CID 114871129
3-[1-(2-methoxyphenyl)ethylamino]propanenitrile
CID 43183181

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile?
The IUPAC name of 3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile (CID 58650644) is 3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile.
What is the SMILES notation for 3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile?
The canonical SMILES for 3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile is N#CCCN[C@H](c1ccccc1)[C@@H](NCCC#N)c1ccccc1.
What is the InChIKey of 3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile?
The InChIKey is UOSGBHIGLINCHD-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H22N4/c21-13-7-15-23-19(17-9-3-1-4-10-17)20(24-16-8-14-22)18-11-5-2-6-12-18/h1-6,9-12,19-20,23-24H,7-8,15-16H2/t19-,20+.
What are the key properties of 3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile?
3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile has a molecular weight of 318.42 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile is sourced from PubChem (CID 58650644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).