2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide

C12H14ClN3O — CID 55179032

IUPAC2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide
SMILESCCC(CC#N)NC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C12H14ClN3O/c1-2-9(5-6-14)16-12(17)10-4-3-8(13)7-11(10)15/h3-4,7,9H,2,5,15H2,1H3,(H,16,17)
InChIKeyPPSIBEKQWLKIGR-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.34
Rot. Bonds4

About 2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide

2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide (PubChem CID 55179032) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide.

Molecular Properties

Compound Name2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide
PubChem CID55179032
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide
SMILESCCC(CC#N)NC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C12H14ClN3O/c1-2-9(5-6-14)16-12(17)10-4-3-8(13)7-11(10)15/h3-4,7,9H,2,5,15H2,1H3,(H,16,17)
InChIKeyPPSIBEKQWLKIGR-UHFFFAOYSA-N
XLogP2.34
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide
CID 62647939
4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 62646522
N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide
CID 62646698
N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide
CID 124571494
N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide
CID 75507222
2,3-dichloro-N-(1-cyanobutan-2-yl)benzamide
CID 55101832
2,4-dichloro-N-pentan-3-ylbenzamide
CID 884996
5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
CID 65308104
3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 104694810
5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide
CID 115761078
N-(1-aminobutan-2-yl)-4-chloro-2-fluorobenzamide
CID 65194048
2-amino-4-chloro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 61476340

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide?
The IUPAC name of 2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide (CID 55179032) is 2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide.
What is the SMILES notation for 2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide?
The canonical SMILES for 2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide is CCC(CC#N)NC(=O)c1ccc(Cl)cc1N.
What is the InChIKey of 2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide?
The InChIKey is PPSIBEKQWLKIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-2-9(5-6-14)16-12(17)10-4-3-8(13)7-11(10)15/h3-4,7,9H,2,5,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide?
2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide has a molecular weight of 251.72 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide is sourced from PubChem (CID 55179032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).