N-[2-(3-aminoprop-1-ynyl)phenyl]-3-chloro-5-methylbenzamide

C17H15ClN2O — CID 81315690

IUPACN-[2-(3-aminoprop-1-ynyl)phenyl]-3-chloro-5-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)Nc2ccccc2C#CCN)c1
InChIInChI=1S/C17H15ClN2O/c1-12-9-14(11-15(18)10-12)17(21)20-16-7-3-2-5-13(16)6-4-8-19/h2-3,5,7,9-11H,8,19H2,1H3,(H,20,21)
InChIKeyJDLAUOVZMBWYFL-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.21
Rot. Bonds2

About N-[2-(3-aminoprop-1-ynyl)phenyl]-3-chloro-5-methylbenzamide

N-[2-(3-aminoprop-1-ynyl)phenyl]-3-chloro-5-methylbenzamide (PubChem CID 81315690) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)phenyl]-3-chloro-5-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)phenyl]-3-chloro-5-methylbenzamide
PubChem CID81315690
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC NameN-[2-(3-aminoprop-1-ynyl)phenyl]-3-chloro-5-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)Nc2ccccc2C#CCN)c1
InChIInChI=1S/C17H15ClN2O/c1-12-9-14(11-15(18)10-12)17(21)20-16-7-3-2-5-13(16)6-4-8-19/h2-3,5,7,9-11H,8,19H2,1H3,(H,20,21)
InChIKeyJDLAUOVZMBWYFL-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]-3-chlorobenzamide
CID 60812705
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-chloro-5-methylbenzamide
CID 81315693
N-(2-bromophenyl)-3-chloro-5-methylbenzamide
CID 80948909
N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide
CID 79214095
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-chloro-5-hydroxybenzamide
CID 106502755
N-[2-(3-aminoprop-1-ynyl)phenyl]-5-methylpyrazine-2-carboxamide
CID 62201045
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-chlorofuran-3-carboxamide
CID 106688746
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-ethylbutanamide
CID 60804807
N-(2-bromo-3-chlorophenyl)-3-chloro-5-methylbenzamide
CID 103479767
3-chloro-N-(2-chloro-3-pyridinyl)-5-methylbenzamide
CID 103773111
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-4-hydroxybenzamide
CID 81268855
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-methoxybenzamide
CID 60802368

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)phenyl]-3-chloro-5-methylbenzamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)phenyl]-3-chloro-5-methylbenzamide (CID 81315690) is N-[2-(3-aminoprop-1-ynyl)phenyl]-3-chloro-5-methylbenzamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)phenyl]-3-chloro-5-methylbenzamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)phenyl]-3-chloro-5-methylbenzamide is Cc1cc(Cl)cc(C(=O)Nc2ccccc2C#CCN)c1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)phenyl]-3-chloro-5-methylbenzamide?
The InChIKey is JDLAUOVZMBWYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-12-9-14(11-15(18)10-12)17(21)20-16-7-3-2-5-13(16)6-4-8-19/h2-3,5,7,9-11H,8,19H2,1H3,(H,20,21).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)phenyl]-3-chloro-5-methylbenzamide?
N-[2-(3-aminoprop-1-ynyl)phenyl]-3-chloro-5-methylbenzamide 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)phenyl]-3-chloro-5-methylbenzamide is sourced from PubChem (CID 81315690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).