3-[(2,3,6-trichlorophenyl)methylamino]butanamide

C11H13Cl3N2O — CID 113250261

IUPAC3-[(2,3,6-trichlorophenyl)methylamino]butanamide
SMILESCC(CC(N)=O)NCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H13Cl3N2O/c1-6(4-10(15)17)16-5-7-8(12)2-3-9(13)11(7)14/h2-3,6,16H,4-5H2,1H3,(H2,15,17)
InChIKeySTOGCVUYVJXZOZ-UHFFFAOYSA-N
MW295.60 g/mol
LogP3.00
Rot. Bonds5

About 3-[(2,3,6-trichlorophenyl)methylamino]butanamide

3-[(2,3,6-trichlorophenyl)methylamino]butanamide (PubChem CID 113250261) has the molecular formula C11H13Cl3N2O and a molecular weight of 295.60 g/mol. Its IUPAC name is 3-[(2,3,6-trichlorophenyl)methylamino]butanamide.

Molecular Properties

Compound Name3-[(2,3,6-trichlorophenyl)methylamino]butanamide
PubChem CID113250261
Molecular FormulaC11H13Cl3N2O
Molecular Weight295.60 g/mol
Exact Mass294.01
IUPAC Name3-[(2,3,6-trichlorophenyl)methylamino]butanamide
SMILESCC(CC(N)=O)NCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H13Cl3N2O/c1-6(4-10(15)17)16-5-7-8(12)2-3-9(13)11(7)14/h2-3,6,16H,4-5H2,1H3,(H2,15,17)
InChIKeySTOGCVUYVJXZOZ-UHFFFAOYSA-N
XLogP3.00
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.60
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dichloroanilino)butanamide
CID 82086378
3-[(4-chloro-2-methylphenyl)methylamino]butanamide
CID 104854330
3-[(2,4-dimethylphenyl)methylamino]butanamide
CID 115676436
5-[(2,3,6-trichlorophenyl)methylamino]pentanamide
CID 106234618
3-[(5-chloro-1,3-thiazol-2-yl)methylamino]butanamide
CID 104879366
(3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide
CID 97323672
1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine
CID 78943901
6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid
CID 106905000
3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide
CID 107038987
1-(4-methylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 78943862
3-(ethylamino)butanamide
CID 18792210
1-(5-methylfuran-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 43234666

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,6-trichlorophenyl)methylamino]butanamide?
The IUPAC name of 3-[(2,3,6-trichlorophenyl)methylamino]butanamide (CID 113250261) is 3-[(2,3,6-trichlorophenyl)methylamino]butanamide.
What is the SMILES notation for 3-[(2,3,6-trichlorophenyl)methylamino]butanamide?
The canonical SMILES for 3-[(2,3,6-trichlorophenyl)methylamino]butanamide is CC(CC(N)=O)NCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 3-[(2,3,6-trichlorophenyl)methylamino]butanamide?
The InChIKey is STOGCVUYVJXZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl3N2O/c1-6(4-10(15)17)16-5-7-8(12)2-3-9(13)11(7)14/h2-3,6,16H,4-5H2,1H3,(H2,15,17).
What are the key properties of 3-[(2,3,6-trichlorophenyl)methylamino]butanamide?
3-[(2,3,6-trichlorophenyl)methylamino]butanamide has a molecular weight of 295.60 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,6-trichlorophenyl)methylamino]butanamide is sourced from PubChem (CID 113250261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).