3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide

C16H12Cl2N2O — CID 60821048

IUPAC3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide
SMILESNCC#Cc1cccc(C(=O)Nc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H12Cl2N2O/c17-13-6-7-14(18)15(10-13)20-16(21)12-5-1-3-11(9-12)4-2-8-19/h1,3,5-7,9-10H,8,19H2,(H,20,21)
InChIKeyDSZLOVOZPFJIOR-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.56
Rot. Bonds2

About 3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide

3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide (PubChem CID 60821048) has the molecular formula C16H12Cl2N2O and a molecular weight of 319.19 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide
PubChem CID60821048
Molecular FormulaC16H12Cl2N2O
Molecular Weight319.19 g/mol
Exact Mass318.03
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide
SMILESNCC#Cc1cccc(C(=O)Nc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H12Cl2N2O/c17-13-6-7-14(18)15(10-13)20-16(21)12-5-1-3-11(9-12)4-2-8-19/h1,3,5-7,9-10H,8,19H2,(H,20,21)
InChIKeyDSZLOVOZPFJIOR-UHFFFAOYSA-N
XLogP3.56
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.56
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-(2,5-dichlorophenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60815889
3-(3-aminoprop-1-ynyl)-N-(2-chloro-5-methylphenyl)benzamide
CID 107629755
3-(3-aminoprop-1-ynyl)-N-(3-chloro-2-methylphenyl)benzamide
CID 60820716
N-(2,4-dichlorophenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60817647
3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide
CID 60821177
3-bromo-N-(2,5-dichlorophenyl)benzamide
CID 765435
N-(2,5-dichlorophenyl)benzamide;hydroiodide
CID 175991469
N-[5-[(2-aminoacetyl)amino]-2-chlorophenyl]-3-chlorobenzamide
CID 39184820
3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide
CID 79046247
N-(3-chlorophenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816686
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide
CID 60813543
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide
CID 60812705

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide (CID 60821048) is 3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide is NCC#Cc1cccc(C(=O)Nc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide?
The InChIKey is DSZLOVOZPFJIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O/c17-13-6-7-14(18)15(10-13)20-16(21)12-5-1-3-11(9-12)4-2-8-19/h1,3,5-7,9-10H,8,19H2,(H,20,21).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide?
3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide has a molecular weight of 319.19 g/mol, XLogP of 3.56, 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-(2,5-dichlorophenyl)benzamide is sourced from PubChem (CID 60821048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).