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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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).