2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline

C14H13Cl3N2O2 — CID 103172138

IUPAC2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline
SMILESCOc1ccnc(CNc2cc(Cl)c(Cl)cc2Cl)c1OC
InChIInChI=1S/C14H13Cl3N2O2/c1-20-13-3-4-18-12(14(13)21-2)7-19-11-6-9(16)8(15)5-10(11)17/h3-6,19H,7H2,1-2H3
InChIKeyATFADJXCMJASAV-UHFFFAOYSA-N
MW347.63 g/mol
LogP4.67
Rot. Bonds5

About 2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline

2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline (PubChem CID 103172138) has the molecular formula C14H13Cl3N2O2 and a molecular weight of 347.63 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline
PubChem CID103172138
Molecular FormulaC14H13Cl3N2O2
Molecular Weight347.63 g/mol
Exact Mass346.00
IUPAC Name2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline
SMILESCOc1ccnc(CNc2cc(Cl)c(Cl)cc2Cl)c1OC
InChIInChI=1S/C14H13Cl3N2O2/c1-20-13-3-4-18-12(14(13)21-2)7-19-11-6-9(16)8(15)5-10(11)17/h3-6,19H,7H2,1-2H3
InChIKeyATFADJXCMJASAV-UHFFFAOYSA-N
XLogP4.67
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.63
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline
CID 103478939
2,6-dichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-fluoroaniline
CID 103172686
1-(3,4-dimethoxy-2-pyridinyl)-N-methoxymethanamine
CID 103172527
N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline
CID 103172115
1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine
CID 103173955
3-bromo-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylaniline
CID 107633545
2-[(3,4-dimethoxy-2-pyridinyl)methylamino]benzonitrile
CID 103172165
2-(chloromethyl)-3,4-dimethoxypyridine
CID 5079722
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylbutan-2-amine
CID 103172116
4-chloro-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]aniline
CID 103171993
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-fluoro-5-methylaniline
CID 103172567
4-chloro-2-methoxy-5-methyl-N-[(3-methyl-2-pyridinyl)methyl]aniline
CID 112649973

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline?
The IUPAC name of 2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline (CID 103172138) is 2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline.
What is the SMILES notation for 2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline?
The canonical SMILES for 2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline is COc1ccnc(CNc2cc(Cl)c(Cl)cc2Cl)c1OC.
What is the InChIKey of 2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline?
The InChIKey is ATFADJXCMJASAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N2O2/c1-20-13-3-4-18-12(14(13)21-2)7-19-11-6-9(16)8(15)5-10(11)17/h3-6,19H,7H2,1-2H3.
What are the key properties of 2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline?
2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline has a molecular weight of 347.63 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline is sourced from PubChem (CID 103172138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).