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

C14H12Cl3NO — CID 29266547

IUPAC2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline
SMILESCOc1cccc(CNc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C14H12Cl3NO/c1-19-10-4-2-3-9(5-10)8-18-14-7-12(16)11(15)6-13(14)17/h2-7,18H,8H2,1H3
InChIKeyCCOQMCWZABDDMB-UHFFFAOYSA-N
MW316.62 g/mol
LogP5.27
Rot. Bonds4

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

2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline (PubChem CID 29266547) has the molecular formula C14H12Cl3NO and a molecular weight of 316.62 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline
PubChem CID29266547
Molecular FormulaC14H12Cl3NO
Molecular Weight316.62 g/mol
Exact Mass315.00
IUPAC Name2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline
SMILESCOc1cccc(CNc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C14H12Cl3NO/c1-19-10-4-2-3-9(5-10)8-18-14-7-12(16)11(15)6-13(14)17/h2-7,18H,8H2,1H3
InChIKeyCCOQMCWZABDDMB-UHFFFAOYSA-N
XLogP5.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline
CID 28878919
2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 54797603
4-chloro-N-[(3-methoxyphenyl)methyl]aniline
CID 4681221
3-N-[(3-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine
CID 62589428
6-chloro-N-[(3-methoxyphenyl)methyl]-4-methylpyridin-3-amine
CID 113431252
6-chloro-N-[(3-methoxyphenyl)methyl]pyridin-2-amine
CID 63587268
2-fluoro-N-[(3-methoxyphenyl)methyl]-5-methylaniline
CID 28879448
3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 54911085
4-chloro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111194
N-[(3-methoxyphenyl)methyl]-4-methylaniline
CID 23255337
ethane;1-(3-methoxyphenyl)-N-methylmethanamine
CID 142908093
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)methanamine
CID 65022037

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline?
The IUPAC name of 2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline (CID 29266547) is 2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline?
The canonical SMILES for 2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline is COc1cccc(CNc2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline?
The InChIKey is CCOQMCWZABDDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3NO/c1-19-10-4-2-3-9(5-10)8-18-14-7-12(16)11(15)6-13(14)17/h2-7,18H,8H2,1H3.
What are the key properties of 2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline?
2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline has a molecular weight of 316.62 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 29266547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).