2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide

C12H12ClNO — CID 106509982

IUPAC2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide
SMILESC#CCN(C)C(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C12H12ClNO/c1-4-7-14(3)12(15)10-6-5-9(2)8-11(10)13/h1,5-6,8H,7H2,2-3H3
InChIKeyJUHBZCLAPRODGT-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.35
Rot. Bonds2

About 2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide

2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide (PubChem CID 106509982) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide
PubChem CID106509982
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide
SMILESC#CCN(C)C(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C12H12ClNO/c1-4-7-14(3)12(15)10-6-5-9(2)8-11(10)13/h1,5-6,8H,7H2,2-3H3
InChIKeyJUHBZCLAPRODGT-UHFFFAOYSA-N
XLogP2.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.35
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-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide
CID 58380400
methyl 2-[(2-chloro-4-methylbenzoyl)-methylamino]acetate
CID 106509702
N-[(2-aminophenyl)methyl]-2-chloro-N,4-dimethylbenzamide
CID 106860369
4-fluoro-2-hydroxy-N-methyl-N-prop-2-ynylbenzamide
CID 103527334
N-[(3-aminophenyl)methyl]-2-chloro-N,4-dimethylbenzamide
CID 106860367
2-chloro-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylbenzamide
CID 106509738
3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide
CID 112576106
3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide
CID 107873004
2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid
CID 106860509
1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347
2-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N,4-dimethylbenzamide
CID 106509859
2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide
CID 78970523

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide?
The IUPAC name of 2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide (CID 106509982) is 2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide is C#CCN(C)C(=O)c1ccc(C)cc1Cl.
What is the InChIKey of 2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide?
The InChIKey is JUHBZCLAPRODGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-4-7-14(3)12(15)10-6-5-9(2)8-11(10)13/h1,5-6,8H,7H2,2-3H3.
What are the key properties of 2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide?
2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide has a molecular weight of 221.69 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 106509982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).