N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide

C17H15ClN2O — CID 60812705

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

About N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide

N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide (PubChem CID 60812705) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide
PubChem CID60812705
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide
SMILESCc1ccc(NC(=O)c2cccc(Cl)c2)c(C#CCN)c1
InChIInChI=1S/C17H15ClN2O/c1-12-7-8-16(13(10-12)5-3-9-19)20-17(21)14-4-2-6-15(18)11-14/h2,4,6-8,10-11H,9,19H2,1H3,(H,20,21)
InChIKeyMZXFRXRPKUEMPJ-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

N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]pyridazine-4-carboxamide
CID 104671857
N-[2-(3-aminoprop-1-ynyl)phenyl]-3-chloro-5-methylbenzamide
CID 81315690
3-(3-aminoprop-1-ynyl)-N-(2-chloro-5-methylphenyl)benzamide
CID 107629755
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide
CID 62677312
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide
CID 103511818
3-(3-aminoprop-1-ynyl)-N-(3-chloro-2-methylphenyl)benzamide
CID 60820716
4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide
CID 81292464
3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide
CID 60821048
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide
CID 60821609
3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide
CID 60804162
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-chlorothiophene-2-carboxamide
CID 81270986

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide (CID 60812705) is N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide is Cc1ccc(NC(=O)c2cccc(Cl)c2)c(C#CCN)c1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide?
The InChIKey is MZXFRXRPKUEMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-12-7-8-16(13(10-12)5-3-9-19)20-17(21)14-4-2-6-15(18)11-14/h2,4,6-8,10-11H,9,19H2,1H3,(H,20,21).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide?
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide 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 N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide is sourced from PubChem (CID 60812705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).