4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide

C13H15ClN2O — CID 81295267

IUPAC4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(C#CCN)c(Cl)c1
InChIInChI=1S/C13H15ClN2O/c1-3-16(2)13(17)11-7-6-10(5-4-8-15)12(14)9-11/h6-7,9H,3,8,15H2,1-2H3
InChIKeyRIKQXWWDHVIOCF-UHFFFAOYSA-N
MW250.73 g/mol
LogP1.74
Rot. Bonds2

About 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide

4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide (PubChem CID 81295267) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide
PubChem CID81295267
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(C#CCN)c(Cl)c1
InChIInChI=1S/C13H15ClN2O/c1-3-16(2)13(17)11-7-6-10(5-4-8-15)12(14)9-11/h6-7,9H,3,8,15H2,1-2H3
InChIKeyRIKQXWWDHVIOCF-UHFFFAOYSA-N
XLogP1.74
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide
CID 81295463
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide
CID 81293842
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 81294763
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-[ethyl(methyl)amino]ethyl]benzamide
CID 81295607
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 81294905
4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide
CID 81294754
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
CID 83114954
3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-propylbenzamide
CID 54910570
4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide
CID 81294052
3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 81291757
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145803
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone
CID 81294355

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide (CID 81295267) is 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide is CCN(C)C(=O)c1ccc(C#CCN)c(Cl)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide?
The InChIKey is RIKQXWWDHVIOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-3-16(2)13(17)11-7-6-10(5-4-8-15)12(14)9-11/h6-7,9H,3,8,15H2,1-2H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide?
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide has a molecular weight of 250.73 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 81295267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).