2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide

C13H13Cl2NO — CID 78971088

IUPAC2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CCC)C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C13H13Cl2NO/c1-3-8-16(9-4-2)13(17)10-6-5-7-11(14)12(10)15/h1,5-7H,4,8-9H2,2H3
InChIKeyPHVAJHTVJKEDLC-UHFFFAOYSA-N
MW270.16 g/mol
LogP3.48
Rot. Bonds4

About 2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide

2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide (PubChem CID 78971088) has the molecular formula C13H13Cl2NO and a molecular weight of 270.16 g/mol. Its IUPAC name is 2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide
PubChem CID78971088
Molecular FormulaC13H13Cl2NO
Molecular Weight270.16 g/mol
Exact Mass269.04
IUPAC Name2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CCC)C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C13H13Cl2NO/c1-3-8-16(9-4-2)13(17)10-6-5-7-11(14)12(10)15/h1,5-7H,4,8-9H2,2H3
InChIKeyPHVAJHTVJKEDLC-UHFFFAOYSA-N
XLogP3.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-N-(2-chloroethyl)-N-propylbenzamide
CID 63393170
2-bromo-N-propyl-N-prop-2-ynylbenzamide
CID 78971034
2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 78970596
2,3-dimethyl-N-propyl-N-prop-2-ynylbenzamide
CID 78971123
2-fluoro-3-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 80717799
2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide
CID 78970523
N-propyl-N-prop-2-ynylquinoxaline-5-carboxamide
CID 104577691
2,3-dichloro-N-(2-chloroethyl)-N-ethylbenzamide
CID 63395049
2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide
CID 103754870
2-[(2,3-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901309
2,3-dichloro-N-ethyl-N-(2-phenylethyl)benzamide
CID 52573948
6-bromo-N-propyl-N-prop-2-ynylpyridine-2-carboxamide
CID 103889845

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide?
The IUPAC name of 2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide (CID 78971088) is 2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide is C#CCN(CCC)C(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide?
The InChIKey is PHVAJHTVJKEDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO/c1-3-8-16(9-4-2)13(17)10-6-5-7-11(14)12(10)15/h1,5-7H,4,8-9H2,2H3.
What are the key properties of 2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide?
2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide has a molecular weight of 270.16 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 78971088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).