4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline

C17H18Cl3NO2 — CID 53426653

IUPAC4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline
SMILESCCOc1ccc(C(Nc2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H18Cl3NO2/c1-3-23-15-8-4-12(5-9-15)16(17(18,19)20)21-13-6-10-14(22-2)11-7-13/h4-11,16,21H,3H2,1-2H3
InChIKeyDDXOVYVCIGMZCX-UHFFFAOYSA-N
MW374.70 g/mol
LogP5.62
Rot. Bonds6

About 4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline

4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline (PubChem CID 53426653) has the molecular formula C17H18Cl3NO2 and a molecular weight of 374.70 g/mol. Its IUPAC name is 4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline
PubChem CID53426653
Molecular FormulaC17H18Cl3NO2
Molecular Weight374.70 g/mol
Exact Mass373.04
IUPAC Name4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline
SMILESCCOc1ccc(C(Nc2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H18Cl3NO2/c1-3-23-15-8-4-12(5-9-15)16(17(18,19)20)21-13-6-10-14(22-2)11-7-13/h4-11,16,21H,3H2,1-2H3
InChIKeyDDXOVYVCIGMZCX-UHFFFAOYSA-N
XLogP5.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.70
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline
CID 11219419
N-[1-(4-ethoxyphenyl)ethyl]-4-ethylaniline
CID 43093553
(3R)-3-(4-chloroanilino)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 7290250
ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 139665562
3-anilino-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 132592185
1-(4-ethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719782
N',N'-diethyl-N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]propane-1,3-diamine
CID 92858851
1-(4-ethoxyphenyl)-N,2-diethyl-2-methoxybutan-1-amine
CID 116761096
N-[(R)-(4-ethoxyphenyl)-(4-methoxyphenyl)methyl]formamide
CID 878899
N,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine
CID 2377001
3-chloro-4-ethoxy-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 60943275
[2-ethyl-2-methoxy-1-(4-methoxyphenyl)butyl]hydrazine
CID 105275411

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline?
The IUPAC name of 4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline (CID 53426653) is 4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline.
What is the SMILES notation for 4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline?
The canonical SMILES for 4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline is CCOc1ccc(C(Nc2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline?
The InChIKey is DDXOVYVCIGMZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3NO2/c1-3-23-15-8-4-12(5-9-15)16(17(18,19)20)21-13-6-10-14(22-2)11-7-13/h4-11,16,21H,3H2,1-2H3.
What are the key properties of 4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline?
4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline has a molecular weight of 374.70 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline is sourced from PubChem (CID 53426653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).