4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide

C12H16N4O — CID 63356818

IUPAC4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide
SMILESCCN(CCC#N)c1cc(C(N)=O)ccc1N
InChIInChI=1S/C12H16N4O/c1-2-16(7-3-6-13)11-8-9(12(15)17)4-5-10(11)14/h4-5,8H,2-3,7,14H2,1H3,(H2,15,17)
InChIKeyTXXAYNWUQPIUKZ-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.11
Rot. Bonds5

About 4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide

4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide (PubChem CID 63356818) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide.

Molecular Properties

Compound Name4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide
PubChem CID63356818
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide
SMILESCCN(CCC#N)c1cc(C(N)=O)ccc1N
InChIInChI=1S/C12H16N4O/c1-2-16(7-3-6-13)11-8-9(12(15)17)4-5-10(11)14/h4-5,8H,2-3,7,14H2,1H3,(H2,15,17)
InChIKeyTXXAYNWUQPIUKZ-UHFFFAOYSA-N
XLogP1.11
TPSA96.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[ethyl(2-methoxyethyl)amino]benzamide
CID 55190704
3-(2-amino-N-ethyl-5-fluoroanilino)propanenitrile
CID 62377139
4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide
CID 55190898
4-amino-3-[ethyl(thiophen-2-ylmethyl)amino]benzamide
CID 55190702
N-[2-amino-5-[2-cyanoethyl(ethyl)amino]phenyl]acetamide
CID 155150500
3-(3-amino-N-ethyl-2-methylanilino)propanenitrile
CID 63062738
4-amino-3-[butyl(ethyl)amino]-N-ethylbenzamide
CID 55190897
4-amino-3-(dipropylamino)benzoic acid
CID 82791278
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzamide
CID 112656815
2-[2-cyanoethyl(ethyl)amino]benzoic acid
CID 55125536
4-amino-3-[cyclopropyl(propyl)amino]benzamide
CID 55188930
4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 82785995

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide?
The IUPAC name of 4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide (CID 63356818) is 4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide.
What is the SMILES notation for 4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide?
The canonical SMILES for 4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide is CCN(CCC#N)c1cc(C(N)=O)ccc1N.
What is the InChIKey of 4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide?
The InChIKey is TXXAYNWUQPIUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-16(7-3-6-13)11-8-9(12(15)17)4-5-10(11)14/h4-5,8H,2-3,7,14H2,1H3,(H2,15,17).
What are the key properties of 4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide?
4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide has a molecular weight of 232.29 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide is sourced from PubChem (CID 63356818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).