3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline

C16H16Cl3NO — CID 43778856

IUPAC3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
SMILESCOCc1cccc(NC(C)c2ccc(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C16H16Cl3NO/c1-10(13-6-7-14(17)16(19)15(13)18)20-12-5-3-4-11(8-12)9-21-2/h3-8,10,20H,9H2,1-2H3
InChIKeyQOUWYLUCHKCOIN-UHFFFAOYSA-N
MW344.67 g/mol
LogP5.97
Rot. Bonds5

About 3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline

3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline (PubChem CID 43778856) has the molecular formula C16H16Cl3NO and a molecular weight of 344.67 g/mol. Its IUPAC name is 3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline.

Molecular Properties

Compound Name3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
PubChem CID43778856
Molecular FormulaC16H16Cl3NO
Molecular Weight344.67 g/mol
Exact Mass343.03
IUPAC Name3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
SMILESCOCc1cccc(NC(C)c2ccc(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C16H16Cl3NO/c1-10(13-6-7-14(17)16(19)15(13)18)20-12-5-3-4-11(8-12)9-21-2/h3-8,10,20H,9H2,1-2H3
InChIKeyQOUWYLUCHKCOIN-UHFFFAOYSA-N
XLogP5.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.67
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline
CID 43778869
N-[1-(3,4-dichlorophenyl)ethyl]-3-(methoxymethyl)aniline
CID 43672175
3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43755615
N-[1-(2,5-dimethylphenyl)ethyl]-3-(methoxymethyl)aniline
CID 43672059
3-(methoxymethyl)-N-(1-methoxypropan-2-yl)aniline
CID 62534298
4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43769073
N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline
CID 43778897
3-(methoxymethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64993160
N-[1-(2,3-dichlorophenyl)ethyl]-3-methylaniline
CID 114079472
3-(methoxymethyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 43672004
N-hexan-2-yl-3-(methoxymethyl)aniline
CID 43778851
3-(methoxymethyl)-N-methylaniline
CID 23080905

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline?
The IUPAC name of 3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline (CID 43778856) is 3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline.
What is the SMILES notation for 3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline?
The canonical SMILES for 3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline is COCc1cccc(NC(C)c2ccc(Cl)c(Cl)c2Cl)c1.
What is the InChIKey of 3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline?
The InChIKey is QOUWYLUCHKCOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NO/c1-10(13-6-7-14(17)16(19)15(13)18)20-12-5-3-4-11(8-12)9-21-2/h3-8,10,20H,9H2,1-2H3.
What are the key properties of 3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline?
3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline has a molecular weight of 344.67 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline is sourced from PubChem (CID 43778856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).