2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide

C17H15ClN2O — CID 60822506

IUPAC2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide
SMILESNCC#Cc1ccccc1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O/c18-15-9-7-13(8-10-15)12-20-17(21)16-6-2-1-4-14(16)5-3-11-19/h1-2,4,6-10H,11-12,19H2,(H,20,21)
InChIKeyBGCVIAQHKUJGGO-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.58
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide

2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide (PubChem CID 60822506) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide
PubChem CID60822506
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide
SMILESNCC#Cc1ccccc1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O/c18-15-9-7-13(8-10-15)12-20-17(21)16-6-2-1-4-14(16)5-3-11-19/h1-2,4,6-10H,11-12,19H2,(H,20,21)
InChIKeyBGCVIAQHKUJGGO-UHFFFAOYSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.58
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

2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 60820705
2-amino-N-[(4-chlorophenyl)methyl]benzamide
CID 7312564
2-(3-aminoprop-1-ynyl)-N-(2,4-dichlorophenyl)benzamide
CID 60820786
2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide
CID 60821946
N-[(4-chlorophenyl)methyl]-2-(2-cyanophenyl)benzamide
CID 27843819
2-(3-aminoprop-1-ynyl)-N-(3-chloro-4-fluorophenyl)benzamide
CID 60822368
N-[[4-(2-aminoethyl)phenyl]methyl]-2-chlorobenzamide
CID 62502652
2-(3-aminoprop-1-ynyl)-N-(3-methylbutan-2-yl)benzamide
CID 54922361
3-(3-aminoprop-1-ynyl)-N-benzylpyridine-2-carboxamide
CID 107523440
2-(3-aminoprop-1-ynyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 106406816
2-(3-aminoprop-1-ynyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide
CID 79231101
3-(3-aminoprop-1-ynyl)-N-[(4-fluorophenyl)methyl]pyridine-4-carboxamide
CID 66483281

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide (CID 60822506) is 2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide is NCC#Cc1ccccc1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide?
The InChIKey is BGCVIAQHKUJGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c18-15-9-7-13(8-10-15)12-20-17(21)16-6-2-1-4-14(16)5-3-11-19/h1-2,4,6-10H,11-12,19H2,(H,20,21).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide?
2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide has a molecular weight of 298.77 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide is sourced from PubChem (CID 60822506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).