4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile

C12H13N3O — CID 107789366

IUPAC4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile
SMILESCOC(C)CNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C12H13N3O/c1-9(16-2)8-15-12-4-3-10(6-13)11(5-12)7-14/h3-5,9,15H,8H2,1-2H3
InChIKeyZOFMOIGGQQXERV-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.88
Rot. Bonds4

About 4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile

4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile (PubChem CID 107789366) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile
PubChem CID107789366
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile
SMILESCOC(C)CNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C12H13N3O/c1-9(16-2)8-15-12-4-3-10(6-13)11(5-12)7-14/h3-5,9,15H,8H2,1-2H3
InChIKeyZOFMOIGGQQXERV-UHFFFAOYSA-N
XLogP1.88
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 102698213
5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile
CID 58464488
ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate
CID 107789170
methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate
CID 107791353
4-N-(2-methoxypropyl)-2-methylbenzene-1,4-diamine
CID 102694501
4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile
CID 81273137
N-(2-methoxypropyl)-4-methylaniline
CID 102551518
2-(3,4-dicyanoanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 107789246
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
2-chloro-5-(2-methylpropylamino)benzonitrile
CID 43686844
3-iodo-N-(2-methoxypropyl)-4-methylaniline
CID 126975577
2-amino-5-(2-methylpropylamino)benzonitrile
CID 115498956

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile (CID 107789366) is 4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile is COC(C)CNc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile?
The InChIKey is ZOFMOIGGQQXERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9(16-2)8-15-12-4-3-10(6-13)11(5-12)7-14/h3-5,9,15H,8H2,1-2H3.
What are the key properties of 4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile?
4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107789366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).