3-[[(1S,2S)-2-(2-cyanoethylamino)-1,2-bis(2-hydroxyphenyl)ethyl]amino]propanenitrile

C20H22N4O2 — CID 139068698

IUPAC3-[[(1S,2S)-2-(2-cyanoethylamino)-1,2-bis(2-hydroxyphenyl)ethyl]amino]propanenitrile
SMILESN#CCCN[C@@H](c1ccccc1O)[C@@H](NCCC#N)c1ccccc1O
InChIInChI=1S/C20H22N4O2/c21-11-5-13-23-19(15-7-1-3-9-17(15)25)20(24-14-6-12-22)16-8-2-4-10-18(16)26/h1-4,7-10,19-20,23-26H,5-6,13-14H2/t19-,20-/m0/s1
InChIKeyKTPFODCMHUODPY-PMACEKPBSA-N
MW350.42 g/mol
LogP2.89
Rot. Bonds9

About 3-[[(1S,2S)-2-(2-cyanoethylamino)-1,2-bis(2-hydroxyphenyl)ethyl]amino]propanenitrile

3-[[(1S,2S)-2-(2-cyanoethylamino)-1,2-bis(2-hydroxyphenyl)ethyl]amino]propanenitrile (PubChem CID 139068698) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[[(1S,2S)-2-(2-cyanoethylamino)-1,2-bis(2-hydroxyphenyl)ethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[(1S,2S)-2-(2-cyanoethylamino)-1,2-bis(2-hydroxyphenyl)ethyl]amino]propanenitrile
PubChem CID139068698
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name3-[[(1S,2S)-2-(2-cyanoethylamino)-1,2-bis(2-hydroxyphenyl)ethyl]amino]propanenitrile
SMILESN#CCCN[C@@H](c1ccccc1O)[C@@H](NCCC#N)c1ccccc1O
InChIInChI=1S/C20H22N4O2/c21-11-5-13-23-19(15-7-1-3-9-17(15)25)20(24-14-6-12-22)16-8-2-4-10-18(16)26/h1-4,7-10,19-20,23-26H,5-6,13-14H2/t19-,20-/m0/s1
InChIKeyKTPFODCMHUODPY-PMACEKPBSA-N
XLogP2.89
TPSA112.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-bis[2-hydroxybenzyl]amine
CID 230856
2-{[(1-Phenylethyl)amino]methyl}phenol
CID 3669487
3-(2-Phenyl-2-(piperazin-1-yl)ethyl)phenol
CID 13904714
2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol
CID 16037872
2,2'-(Ethane-1,2-diylbis(azanediylmethylene))diphenol
CID 199210
GNF-Pf-5310
CID 241056
(R)-2-(2-phenyl-2-(piperazin-1-yl)ethyl)phenol
CID 46890321
2-((Phenethylamino)methyl)phenol
CID 278475
N,N'-Bis-(2-hydroxybenzyl)-hexamethylenediamine
CID 1957305
2-[[3-[(2-Hydroxyphenyl)methylamino]propylamino]methyl]phenol
CID 2283723
2-[[2-[(2-Hydroxy-5-methylphenyl)methylamino]ethylamino]methyl]-4-methylphenol
CID 3627083
2-{1-Phenyl-3-[(1-phenylethyl)amino]propyl}phenol
CID 3745520

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S)-2-(2-cyanoethylamino)-1,2-bis(2-hydroxyphenyl)ethyl]amino]propanenitrile?
The IUPAC name of 3-[[(1S,2S)-2-(2-cyanoethylamino)-1,2-bis(2-hydroxyphenyl)ethyl]amino]propanenitrile (CID 139068698) is 3-[[(1S,2S)-2-(2-cyanoethylamino)-1,2-bis(2-hydroxyphenyl)ethyl]amino]propanenitrile.
What is the SMILES notation for 3-[[(1S,2S)-2-(2-cyanoethylamino)-1,2-bis(2-hydroxyphenyl)ethyl]amino]propanenitrile?
The canonical SMILES for 3-[[(1S,2S)-2-(2-cyanoethylamino)-1,2-bis(2-hydroxyphenyl)ethyl]amino]propanenitrile is N#CCCN[C@@H](c1ccccc1O)[C@@H](NCCC#N)c1ccccc1O.
What is the InChIKey of 3-[[(1S,2S)-2-(2-cyanoethylamino)-1,2-bis(2-hydroxyphenyl)ethyl]amino]propanenitrile?
The InChIKey is KTPFODCMHUODPY-PMACEKPBSA-N. The full InChI is InChI=1S/C20H22N4O2/c21-11-5-13-23-19(15-7-1-3-9-17(15)25)20(24-14-6-12-22)16-8-2-4-10-18(16)26/h1-4,7-10,19-20,23-26H,5-6,13-14H2/t19-,20-/m0/s1.
What are the key properties of 3-[[(1S,2S)-2-(2-cyanoethylamino)-1,2-bis(2-hydroxyphenyl)ethyl]amino]propanenitrile?
3-[[(1S,2S)-2-(2-cyanoethylamino)-1,2-bis(2-hydroxyphenyl)ethyl]amino]propanenitrile has a molecular weight of 350.42 g/mol, XLogP of 2.89, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S)-2-(2-cyanoethylamino)-1,2-bis(2-hydroxyphenyl)ethyl]amino]propanenitrile is sourced from PubChem (CID 139068698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).