2-[4-(2-aminoethyl)phenyl]propanedinitrile;ethane;molecular hydrogen;hydrate

C13H21N3O — CID 142608744

IUPAC2-[4-(2-aminoethyl)phenyl]propanedinitrile;ethane;molecular hydrogen;hydrate
SMILESCC.N#CC(C#N)c1ccc(CCN)cc1.O.[H][H]
InChIInChI=1S/C11H11N3.C2H6.H2O.H2/c12-6-5-9-1-3-10(4-2-9)11(7-13)8-14;1-2;;/h1-4,11H,5-6,12H2;1-2H3;1H2;1H
InChIKeyLSJUKEUCMCRPBO-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.77
Rot. Bonds3

About 2-[4-(2-aminoethyl)phenyl]propanedinitrile;ethane;molecular hydrogen;hydrate

2-[4-(2-aminoethyl)phenyl]propanedinitrile;ethane;molecular hydrogen;hydrate (PubChem CID 142608744) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)phenyl]propanedinitrile;ethane;molecular hydrogen;hydrate.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)phenyl]propanedinitrile;ethane;molecular hydrogen;hydrate
PubChem CID142608744
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-[4-(2-aminoethyl)phenyl]propanedinitrile;ethane;molecular hydrogen;hydrate
SMILESCC.N#CC(C#N)c1ccc(CCN)cc1.O.[H][H]
InChIInChI=1S/C11H11N3.C2H6.H2O.H2/c12-6-5-9-1-3-10(4-2-9)11(7-13)8-14;1-2;;/h1-4,11H,5-6,12H2;1-2H3;1H2;1H
InChIKeyLSJUKEUCMCRPBO-UHFFFAOYSA-N
XLogP1.77
TPSA105.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870282
2-[4-(2-aminoethyl)phenyl]ethanamine;hydroiodide
CID 175484243
2-[4-(2-aminoethyl)phenyl]ethanamine;hydrochloride
CID 68536204
2-amino-2-(4-propylphenyl)acetonitrile
CID 90203158
methanamine;2-(4-methylphenyl)ethanamine
CID 144589082
3-[4-(1-fluoroethyl)phenyl]propan-1-amine
CID 84658143
2-[4-(3-methoxybutyl)phenyl]ethanamine
CID 117110832
3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol
CID 170828089
4-(2-aminoethyl)phenol;4-[1-hydroxy-2-(methylamino)ethyl]phenol
CID 67313836
2-[4-(1-cyclopentylethyl)phenyl]ethanamine
CID 115030340
1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892061
2-[4-[4-[amino(cyano)methyl]phenyl]phenyl]propanedinitrile
CID 155326080

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)phenyl]propanedinitrile;ethane;molecular hydrogen;hydrate?
The IUPAC name of 2-[4-(2-aminoethyl)phenyl]propanedinitrile;ethane;molecular hydrogen;hydrate (CID 142608744) is 2-[4-(2-aminoethyl)phenyl]propanedinitrile;ethane;molecular hydrogen;hydrate.
What is the SMILES notation for 2-[4-(2-aminoethyl)phenyl]propanedinitrile;ethane;molecular hydrogen;hydrate?
The canonical SMILES for 2-[4-(2-aminoethyl)phenyl]propanedinitrile;ethane;molecular hydrogen;hydrate is CC.N#CC(C#N)c1ccc(CCN)cc1.O.[H][H].
What is the InChIKey of 2-[4-(2-aminoethyl)phenyl]propanedinitrile;ethane;molecular hydrogen;hydrate?
The InChIKey is LSJUKEUCMCRPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3.C2H6.H2O.H2/c12-6-5-9-1-3-10(4-2-9)11(7-13)8-14;1-2;;/h1-4,11H,5-6,12H2;1-2H3;1H2;1H.
What are the key properties of 2-[4-(2-aminoethyl)phenyl]propanedinitrile;ethane;molecular hydrogen;hydrate?
2-[4-(2-aminoethyl)phenyl]propanedinitrile;ethane;molecular hydrogen;hydrate has a molecular weight of 235.33 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)phenyl]propanedinitrile;ethane;molecular hydrogen;hydrate is sourced from PubChem (CID 142608744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).