2-(2-amino-5-chloro-N-methylanilino)-N-(cyanomethyl)acetamide

C11H13ClN4O — CID 107466058

IUPAC2-(2-amino-5-chloro-N-methylanilino)-N-(cyanomethyl)acetamide
SMILESCN(CC(=O)NCC#N)c1cc(Cl)ccc1N
InChIInChI=1S/C11H13ClN4O/c1-16(7-11(17)15-5-4-13)10-6-8(12)2-3-9(10)14/h2-3,6H,5,7,14H2,1H3,(H,15,17)
InChIKeyRFVTUBPVSGOMDA-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.00
Rot. Bonds4

About 2-(2-amino-5-chloro-N-methylanilino)-N-(cyanomethyl)acetamide

2-(2-amino-5-chloro-N-methylanilino)-N-(cyanomethyl)acetamide (PubChem CID 107466058) has the molecular formula C11H13ClN4O and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(2-amino-5-chloro-N-methylanilino)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(2-amino-5-chloro-N-methylanilino)-N-(cyanomethyl)acetamide
PubChem CID107466058
Molecular FormulaC11H13ClN4O
Molecular Weight252.70 g/mol
Exact Mass252.08
IUPAC Name2-(2-amino-5-chloro-N-methylanilino)-N-(cyanomethyl)acetamide
SMILESCN(CC(=O)NCC#N)c1cc(Cl)ccc1N
InChIInChI=1S/C11H13ClN4O/c1-16(7-11(17)15-5-4-13)10-6-8(12)2-3-9(10)14/h2-3,6H,5,7,14H2,1H3,(H,15,17)
InChIKeyRFVTUBPVSGOMDA-UHFFFAOYSA-N
XLogP1.00
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-chloro-N-methylanilino)-N,N-dimethylacetamide
CID 115468609
2-(2-amino-5-chloro-N-methylanilino)-N-pentan-2-ylacetamide
CID 107466147
2-(2-amino-5-chloro-N-methylanilino)-N-(4-fluorophenyl)acetamide
CID 107466274
2-[(3-amino-4-pyridinyl)-methylamino]-N-(cyanomethyl)acetamide
CID 61357286
2-(2-amino-5-chloro-N-methylanilino)-N-ethyl-N-methylacetamide
CID 107466016
2-[(2-amino-5-chlorophenyl)methyl-methylamino]-N-ethylacetamide
CID 79582319
2-[2-(aminomethyl)-5-chloro-N-methylanilino]-N-propylacetamide
CID 55180596
2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide
CID 63092484
2-(2-amino-5-chloro-4-fluoro-N-methylanilino)-N-ethylacetamide
CID 114088970
N-(2-amino-5-chlorophenyl)-2-(N,2-dimethylanilino)acetamide
CID 62002960
2-[5-chloro-N-methyl-2-(methylaminomethyl)anilino]-N-propylacetamide
CID 114849378
4-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115468988

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chloro-N-methylanilino)-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(2-amino-5-chloro-N-methylanilino)-N-(cyanomethyl)acetamide (CID 107466058) is 2-(2-amino-5-chloro-N-methylanilino)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(2-amino-5-chloro-N-methylanilino)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(2-amino-5-chloro-N-methylanilino)-N-(cyanomethyl)acetamide is CN(CC(=O)NCC#N)c1cc(Cl)ccc1N.
What is the InChIKey of 2-(2-amino-5-chloro-N-methylanilino)-N-(cyanomethyl)acetamide?
The InChIKey is RFVTUBPVSGOMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-16(7-11(17)15-5-4-13)10-6-8(12)2-3-9(10)14/h2-3,6H,5,7,14H2,1H3,(H,15,17).
What are the key properties of 2-(2-amino-5-chloro-N-methylanilino)-N-(cyanomethyl)acetamide?
2-(2-amino-5-chloro-N-methylanilino)-N-(cyanomethyl)acetamide has a molecular weight of 252.70 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-chloro-N-methylanilino)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 107466058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).