2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide

C12H13ClN2O — CID 106223380

IUPAC2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1cccc(Cl)c1N
InChIInChI=1S/C12H13ClN2O/c1-3-8(4-2)15-12(16)9-6-5-7-10(13)11(9)14/h1,5-8H,4,14H2,2H3,(H,15,16)
InChIKeyJLBANAQIHCNKKJ-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.06
Rot. Bonds3

About 2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide

2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide (PubChem CID 106223380) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide.

Molecular Properties

Compound Name2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide
PubChem CID106223380
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1cccc(Cl)c1N
InChIInChI=1S/C12H13ClN2O/c1-3-8(4-2)15-12(16)9-6-5-7-10(13)11(9)14/h1,5-8H,4,14H2,2H3,(H,15,16)
InChIKeyJLBANAQIHCNKKJ-UHFFFAOYSA-N
XLogP2.06
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-methoxy-N-pent-1-yn-3-ylbenzamide
CID 106223392
2-iodo-N-pent-1-yn-3-ylbenzamide
CID 103579350
2-bromo-N-pent-1-yn-3-ylbenzamide
CID 103579076
2-amino-3-chloro-N-(4-methylpentan-2-yl)benzamide
CID 113331662
2-amino-5-hydroxy-N-pent-1-yn-3-ylbenzamide
CID 106223358
2-amino-3-chloro-N-propylbenzamide
CID 80503191
2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide
CID 106223425
2-amino-3-chloro-N-(1-phenylethyl)benzamide
CID 82546896
2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide
CID 103578921
2-amino-3-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide
CID 113331728
2-amino-3-chloro-N-(4-phenylbutan-2-yl)benzamide
CID 115540229
2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide
CID 103579049

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide?
The IUPAC name of 2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide (CID 106223380) is 2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide.
What is the SMILES notation for 2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide?
The canonical SMILES for 2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide is C#CC(CC)NC(=O)c1cccc(Cl)c1N.
What is the InChIKey of 2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide?
The InChIKey is JLBANAQIHCNKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-3-8(4-2)15-12(16)9-6-5-7-10(13)11(9)14/h1,5-8H,4,14H2,2H3,(H,15,16).
What are the key properties of 2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide?
2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide has a molecular weight of 236.70 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide is sourced from PubChem (CID 106223380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).