2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile

C12H11N3O — CID 151977850

IUPAC2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile
SMILESN#CC(C#N)CC(=O)c1ccccc1CN
InChIInChI=1S/C12H11N3O/c13-6-9(7-14)5-12(16)11-4-2-1-3-10(11)8-15/h1-4,9H,5,8,15H2
InChIKeyUCAQWQYXSBNNDI-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.38
Rot. Bonds4

About 2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile

2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile (PubChem CID 151977850) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile.

Molecular Properties

Compound Name2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile
PubChem CID151977850
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile
SMILESN#CC(C#N)CC(=O)c1ccccc1CN
InChIInChI=1S/C12H11N3O/c13-6-9(7-14)5-12(16)11-4-2-1-3-10(11)8-15/h1-4,9H,5,8,15H2
InChIKeyUCAQWQYXSBNNDI-UHFFFAOYSA-N
XLogP1.38
TPSA90.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)phenyl]-2-hydroxyethanone
CID 163539721
1-[2-(aminomethyl)phenyl]-2-bromoethanone
CID 150045580
2-(aminomethyl)benzoyl chloride
CID 82503183
1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one
CID 174948775
2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane
CID 159171514
bis[2-(aminomethyl)phenyl]methanethione
CID 87478627
2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one
CID 152610483
2-[[2-(2,2-dicyanoethyl)phenyl]methyl]propanedinitrile
CID 102329696
2-amino-1-(2-prop-2-enylphenyl)ethanone
CID 69248800
2-[[2-(aminomethyl)benzoyl]amino]acetic acid
CID 57129733
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647
[2-(1-chloroethenyl)phenyl]methanamine
CID 172698526

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile?
The IUPAC name of 2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile (CID 151977850) is 2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile.
What is the SMILES notation for 2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile?
The canonical SMILES for 2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile is N#CC(C#N)CC(=O)c1ccccc1CN.
What is the InChIKey of 2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile?
The InChIKey is UCAQWQYXSBNNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c13-6-9(7-14)5-12(16)11-4-2-1-3-10(11)8-15/h1-4,9H,5,8,15H2.
What are the key properties of 2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile?
2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile has a molecular weight of 213.24 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile is sourced from PubChem (CID 151977850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).