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

C14H11Cl3N2O — CID 43767611

IUPAC3-[(2,3,6-trichlorophenyl)methylamino]benzamide
SMILESNC(=O)c1cccc(NCc2c(Cl)ccc(Cl)c2Cl)c1
InChIInChI=1S/C14H11Cl3N2O/c15-11-4-5-12(16)13(17)10(11)7-19-9-3-1-2-8(6-9)14(18)20/h1-6,19H,7H2,(H2,18,20)
InChIKeyVBBGJPHCCXQJIS-UHFFFAOYSA-N
MW329.61 g/mol
LogP4.36
Rot. Bonds4

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

3-[(2,3,6-trichlorophenyl)methylamino]benzamide (PubChem CID 43767611) has the molecular formula C14H11Cl3N2O and a molecular weight of 329.61 g/mol. Its IUPAC name is 3-[(2,3,6-trichlorophenyl)methylamino]benzamide.

Molecular Properties

Compound Name3-[(2,3,6-trichlorophenyl)methylamino]benzamide
PubChem CID43767611
Molecular FormulaC14H11Cl3N2O
Molecular Weight329.61 g/mol
Exact Mass327.99
IUPAC Name3-[(2,3,6-trichlorophenyl)methylamino]benzamide
SMILESNC(=O)c1cccc(NCc2c(Cl)ccc(Cl)c2Cl)c1
InChIInChI=1S/C14H11Cl3N2O/c15-11-4-5-12(16)13(17)10(11)7-19-9-3-1-2-8(6-9)14(18)20/h1-6,19H,7H2,(H2,18,20)
InChIKeyVBBGJPHCCXQJIS-UHFFFAOYSA-N
XLogP4.36
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.61
LogP ≤ 54.36
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

N-[3-[(2,3,6-trichlorophenyl)methylamino]phenyl]acetamide
CID 43761409
3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43762080
4-fluoro-3-[(2,3,6-trichlorophenyl)methylamino]benzamide
CID 43783759
3-[(2,4,6-trimethylphenyl)methylamino]benzamide
CID 28650483
3-[(3-chloro-2-fluorophenyl)methylamino]benzamide
CID 115743478
3-[(2-chloro-6-hydroxyphenyl)methylamino]benzoic acid
CID 114317931
3-[(4-chloro-3-fluoroanilino)methyl]benzamide
CID 61467366
3-[(2-hydroxyphenyl)methylamino]benzamide
CID 28650539
3-[(4-iodophenyl)methylamino]benzamide
CID 107811157
3-(pyridin-4-ylmethylamino)benzamide
CID 28650520
3-[(4-fluorophenyl)methylamino]benzamide
CID 28650463
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide
CID 102830891

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,6-trichlorophenyl)methylamino]benzamide?
The IUPAC name of 3-[(2,3,6-trichlorophenyl)methylamino]benzamide (CID 43767611) is 3-[(2,3,6-trichlorophenyl)methylamino]benzamide.
What is the SMILES notation for 3-[(2,3,6-trichlorophenyl)methylamino]benzamide?
The canonical SMILES for 3-[(2,3,6-trichlorophenyl)methylamino]benzamide is NC(=O)c1cccc(NCc2c(Cl)ccc(Cl)c2Cl)c1.
What is the InChIKey of 3-[(2,3,6-trichlorophenyl)methylamino]benzamide?
The InChIKey is VBBGJPHCCXQJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O/c15-11-4-5-12(16)13(17)10(11)7-19-9-3-1-2-8(6-9)14(18)20/h1-6,19H,7H2,(H2,18,20).
What are the key properties of 3-[(2,3,6-trichlorophenyl)methylamino]benzamide?
3-[(2,3,6-trichlorophenyl)methylamino]benzamide has a molecular weight of 329.61 g/mol, XLogP of 4.36, 4 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]benzamide is sourced from PubChem (CID 43767611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).