3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide

C13H18N4O — CID 82990189

IUPAC3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N(C)CCC#N)c(N)c1
InChIInChI=1S/C13H18N4O/c1-16(2)13(18)10-5-6-12(11(15)9-10)17(3)8-4-7-14/h5-6,9H,4,8,15H2,1-3H3
InChIKeyJQDFNRBZORBTRD-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.32
Rot. Bonds4

About 3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide

3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide (PubChem CID 82990189) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide
PubChem CID82990189
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N(C)CCC#N)c(N)c1
InChIInChI=1S/C13H18N4O/c1-16(2)13(18)10-5-6-12(11(15)9-10)17(3)8-4-7-14/h5-6,9H,4,8,15H2,1-3H3
InChIKeyJQDFNRBZORBTRD-UHFFFAOYSA-N
XLogP1.32
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82989685
4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide
CID 55190898
3-amino-4-[cyanomethyl(methyl)amino]benzoic acid
CID 63117517
5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile
CID 61283805
3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-N-ethylbenzamide
CID 82989899
3-amino-4-[butan-2-yl(butyl)amino]-N,N-dimethylbenzamide
CID 82992945
[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61321239
3-(4-amino-2-iodo-N-methylanilino)propanenitrile
CID 66094757
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-[cyclopropyl(3-methylbutyl)amino]-N,N-dimethylbenzamide
CID 82992948
N-(2-cyanoethyl)-N,3,4-trimethylbenzamide
CID 2215664
4-amino-3-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N,N-dimethylbenzamide
CID 63360563

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide (CID 82990189) is 3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N(C)CCC#N)c(N)c1.
What is the InChIKey of 3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide?
The InChIKey is JQDFNRBZORBTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-16(2)13(18)10-5-6-12(11(15)9-10)17(3)8-4-7-14/h5-6,9H,4,8,15H2,1-3H3.
What are the key properties of 3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide?
3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide has a molecular weight of 246.31 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 82990189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).