3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide

C11H11ClN2O — CID 112576106

IUPAC3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide
SMILESC#CCN(C)C(=O)c1cccc(N)c1Cl
InChIInChI=1S/C11H11ClN2O/c1-3-7-14(2)11(15)8-5-4-6-9(13)10(8)12/h1,4-6H,7,13H2,2H3
InChIKeyFGTZIBXLEUJXNH-UHFFFAOYSA-N
MW222.68 g/mol
LogP1.63
Rot. Bonds2

About 3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide

3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide (PubChem CID 112576106) has the molecular formula C11H11ClN2O and a molecular weight of 222.68 g/mol. Its IUPAC name is 3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide
PubChem CID112576106
Molecular FormulaC11H11ClN2O
Molecular Weight222.68 g/mol
Exact Mass222.06
IUPAC Name3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide
SMILESC#CCN(C)C(=O)c1cccc(N)c1Cl
InChIInChI=1S/C11H11ClN2O/c1-3-7-14(2)11(15)8-5-4-6-9(13)10(8)12/h1,4-6H,7,13H2,2H3
InChIKeyFGTZIBXLEUJXNH-UHFFFAOYSA-N
XLogP1.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-chloro-N-ethyl-N-methylbenzamide
CID 112574683
3-amino-N-(2-amino-2-oxoethyl)-2-chloro-N-methylbenzamide
CID 112574760
3-amino-2-chloro-N-methyl-N-prop-2-enylbenzamide
CID 112576109
3-amino-2-chloro-N-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 112574764
3-amino-2-chloro-N-[(4-ethylphenyl)methyl]-N-methylbenzamide
CID 115930176
3-amino-2-chloro-N-methyl-N-(2-methylbutyl)benzamide
CID 112574727
3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide
CID 112574281
3-amino-2-chloro-N-pent-4-ynylbenzamide
CID 106219785
3-amino-2-chloro-N-methyl-N-phenylbenzamide
CID 112574015
3-amino-2-chloro-N,N-bis(2-hydroxyethyl)benzamide
CID 112575679
2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide
CID 106509982
3-amino-2-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbenzamide
CID 115930313

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide?
The IUPAC name of 3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide (CID 112576106) is 3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide is C#CCN(C)C(=O)c1cccc(N)c1Cl.
What is the InChIKey of 3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide?
The InChIKey is FGTZIBXLEUJXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-3-7-14(2)11(15)8-5-4-6-9(13)10(8)12/h1,4-6H,7,13H2,2H3.
What are the key properties of 3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide?
3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide has a molecular weight of 222.68 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 112576106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).