3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline

C13H9Cl4N — CID 43762080

IUPAC3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline
SMILESClc1cccc(NCc2c(Cl)ccc(Cl)c2Cl)c1
InChIInChI=1S/C13H9Cl4N/c14-8-2-1-3-9(6-8)18-7-10-11(15)4-5-12(16)13(10)17/h1-6,18H,7H2
InChIKeyHWODMKYCMIKRNY-UHFFFAOYSA-N
MW321.03 g/mol
LogP5.91
Rot. Bonds3

About 3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline

3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline (PubChem CID 43762080) has the molecular formula C13H9Cl4N and a molecular weight of 321.03 g/mol. Its IUPAC name is 3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline
PubChem CID43762080
Molecular FormulaC13H9Cl4N
Molecular Weight321.03 g/mol
Exact Mass318.95
IUPAC Name3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline
SMILESClc1cccc(NCc2c(Cl)ccc(Cl)c2Cl)c1
InChIInChI=1S/C13H9Cl4N/c14-8-2-1-3-9(6-8)18-7-10-11(15)4-5-12(16)13(10)17/h1-6,18H,7H2
InChIKeyHWODMKYCMIKRNY-UHFFFAOYSA-N
XLogP5.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.03
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(2,3,6-trichlorophenyl)methylamino]benzamide
CID 43767611
3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43772414
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43785712
3-chloro-N-[(4-iodophenyl)methyl]aniline
CID 65477156
3-chloro-N-[(2-methylphenyl)methyl]aniline
CID 28513469
4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile
CID 43763783
3-[(2,6-dichlorophenyl)methylamino]-N-methylbenzenesulfonamide
CID 43688530
N'-(3-chlorophenyl)ethane-1,2-diamine
CID 11008376
N-[(2,6-dichlorophenyl)methyl]-3-pyrrol-1-ylaniline
CID 43733014
2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol
CID 78968853

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline (CID 43762080) is 3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline is Clc1cccc(NCc2c(Cl)ccc(Cl)c2Cl)c1.
What is the InChIKey of 3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The InChIKey is HWODMKYCMIKRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl4N/c14-8-2-1-3-9(6-8)18-7-10-11(15)4-5-12(16)13(10)17/h1-6,18H,7H2.
What are the key properties of 3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline has a molecular weight of 321.03 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline is sourced from PubChem (CID 43762080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).