2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide

C13H16N4O — CID 113332800

IUPAC2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide
SMILESN#CCCN(c1cccc(C(N)=O)c1N)C1CC1
InChIInChI=1S/C13H16N4O/c14-7-2-8-17(9-5-6-9)11-4-1-3-10(12(11)15)13(16)18/h1,3-4,9H,2,5-6,8,15H2,(H2,16,18)
InChIKeyLIUBXPBLPCOYIY-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.25
Rot. Bonds5

About 2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide

2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide (PubChem CID 113332800) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide.

Molecular Properties

Compound Name2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide
PubChem CID113332800
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide
SMILESN#CCCN(c1cccc(C(N)=O)c1N)C1CC1
InChIInChI=1S/C13H16N4O/c14-7-2-8-17(9-5-6-9)11-4-1-3-10(12(11)15)13(16)18/h1,3-4,9H,2,5-6,8,15H2,(H2,16,18)
InChIKeyLIUBXPBLPCOYIY-UHFFFAOYSA-N
XLogP1.25
TPSA96.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.25
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

2-amino-3-[cyclopropyl(2-hydroxyethyl)amino]benzamide
CID 115545488
2-amino-3-[cyclobutyl(2-hydroxyethyl)amino]benzamide
CID 102868412
2-amino-3-[cyclopentyl(2-hydroxyethyl)amino]benzamide
CID 115545500
2-amino-3-[cyclopropyl(2-methylpropyl)amino]benzamide
CID 113332803
2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzamide
CID 115546593
2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid
CID 114065219
3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile
CID 113358991
methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate
CID 54997374
3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile
CID 78940577
2-amino-3-[cyclopropylmethyl(propyl)amino]benzamide
CID 113332696
2-amino-3-[2-(dimethylamino)ethyl-methylamino]benzamide
CID 115546160
3-[cyclopropyl-(5,6-diamino-2-pyridinyl)amino]propanenitrile
CID 79825815

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide?
The IUPAC name of 2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide (CID 113332800) is 2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide.
What is the SMILES notation for 2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide?
The canonical SMILES for 2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide is N#CCCN(c1cccc(C(N)=O)c1N)C1CC1.
What is the InChIKey of 2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide?
The InChIKey is LIUBXPBLPCOYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c14-7-2-8-17(9-5-6-9)11-4-1-3-10(12(11)15)13(16)18/h1,3-4,9H,2,5-6,8,15H2,(H2,16,18).
What are the key properties of 2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide?
2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide has a molecular weight of 244.30 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide is sourced from PubChem (CID 113332800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).