3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide

C17H15ClN2O — CID 60821177

IUPAC3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C#CCN)c2)cc1Cl
InChIInChI=1S/C17H15ClN2O/c1-12-7-8-15(11-16(12)18)20-17(21)14-6-2-4-13(10-14)5-3-9-19/h2,4,6-8,10-11H,9,19H2,1H3,(H,20,21)
InChIKeyOQJXGMBXSGILCP-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.21
Rot. Bonds2

About 3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide

3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide (PubChem CID 60821177) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide
PubChem CID60821177
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C#CCN)c2)cc1Cl
InChIInChI=1S/C17H15ClN2O/c1-12-7-8-15(11-16(12)18)20-17(21)14-6-2-4-13(10-14)5-3-9-19/h2,4,6-8,10-11H,9,19H2,1H3,(H,20,21)
InChIKeyOQJXGMBXSGILCP-UHFFFAOYSA-N
XLogP3.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-(3-chloro-2-methylphenyl)benzamide
CID 60820716
3-(3-aminoprop-1-ynyl)-N-(2-chloro-5-methylphenyl)benzamide
CID 107629755
3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide
CID 79046247
N-(3-chloro-4-methylphenyl)-3-methylbenzamide
CID 710448
3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide
CID 60821048
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]benzamide
CID 63334197
3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 60822281
5-(3-aminoprop-1-ynyl)-N-(3,4-dimethylphenyl)thiophene-3-carboxamide
CID 79695981
3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide
CID 94806381
N-(3-chlorophenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816686
N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide
CID 60803778
3-(3-aminoprop-1-ynyl)-N-(5-methyl-2-pyridinyl)benzamide
CID 60821779

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide (CID 60821177) is 3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2cccc(C#CCN)c2)cc1Cl.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide?
The InChIKey is OQJXGMBXSGILCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-12-7-8-15(11-16(12)18)20-17(21)14-6-2-4-13(10-14)5-3-9-19/h2,4,6-8,10-11H,9,19H2,1H3,(H,20,21).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide?
3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide has a molecular weight of 298.77 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide is sourced from PubChem (CID 60821177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).