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

C15H14Cl3NO — CID 43234695

IUPAC4-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline
SMILESCCOc1ccc(NCc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C15H14Cl3NO/c1-2-20-11-5-3-10(4-6-11)19-9-12-13(16)7-8-14(17)15(12)18/h3-8,19H,2,9H2,1H3
InChIKeyRPFMTDQUCHFLHT-UHFFFAOYSA-N
MW330.64 g/mol
LogP5.66
Rot. Bonds5

About 4-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline

4-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline (PubChem CID 43234695) has the molecular formula C15H14Cl3NO and a molecular weight of 330.64 g/mol. Its IUPAC name is 4-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline.

Molecular Properties

Compound Name4-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline
PubChem CID43234695
Molecular FormulaC15H14Cl3NO
Molecular Weight330.64 g/mol
Exact Mass329.01
IUPAC Name4-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline
SMILESCCOc1ccc(NCc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C15H14Cl3NO/c1-2-20-11-5-3-10(4-6-11)19-9-12-13(16)7-8-14(17)15(12)18/h3-8,19H,2,9H2,1H3
InChIKeyRPFMTDQUCHFLHT-UHFFFAOYSA-N
XLogP5.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.64
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile
CID 43763783
4-ethoxy-N-[(2-ethylphenyl)methyl]aniline
CID 62391033
N-[(2-chloro-3-fluorophenyl)methyl]-4-ethoxyaniline
CID 112651757
N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline
CID 114841290
2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol
CID 83455060
1-(2,6-dichlorophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]methanamine
CID 19059891
N-but-2-ynyl-4-ethoxyaniline
CID 62312314
3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43772414
4-[(4-ethoxyanilino)methyl]phenol
CID 3271066
4-ethoxy-N-[(2-ethoxynaphthalen-1-yl)methyl]aniline
CID 126115732
4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107037464
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The IUPAC name of 4-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline (CID 43234695) is 4-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline.
What is the SMILES notation for 4-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The canonical SMILES for 4-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline is CCOc1ccc(NCc2c(Cl)ccc(Cl)c2Cl)cc1.
What is the InChIKey of 4-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The InChIKey is RPFMTDQUCHFLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3NO/c1-2-20-11-5-3-10(4-6-11)19-9-12-13(16)7-8-14(17)15(12)18/h3-8,19H,2,9H2,1H3.
What are the key properties of 4-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline?
4-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline has a molecular weight of 330.64 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline is sourced from PubChem (CID 43234695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).