3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline

C16H18ClNO2 — CID 107663983

IUPAC3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline
SMILESCCc1ccc(OCc2c(N)cccc2Cl)c(OC)c1
InChIInChI=1S/C16H18ClNO2/c1-3-11-7-8-15(16(9-11)19-2)20-10-12-13(17)5-4-6-14(12)18/h4-9H,3,10,18H2,1-2H3
InChIKeyGNNUECZFHMEXON-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.07
Rot. Bonds5

About 3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline

3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline (PubChem CID 107663983) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline
PubChem CID107663983
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline
SMILESCCc1ccc(OCc2c(N)cccc2Cl)c(OC)c1
InChIInChI=1S/C16H18ClNO2/c1-3-11-7-8-15(16(9-11)19-2)20-10-12-13(17)5-4-6-14(12)18/h4-9H,3,10,18H2,1-2H3
InChIKeyGNNUECZFHMEXON-UHFFFAOYSA-N
XLogP4.07
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]propan-1-amine
CID 170878343
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17293841
2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208609
N'-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215642
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332696
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17293956
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline
CID 23792149
2-chloro-5-[(4-ethyl-2-methoxyphenoxy)methyl]pyridine
CID 103866434
1-chloro-3-(chloromethyl)-2-[(2,5-diethylphenoxy)methyl]benzene
CID 67069225
2-amino-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]propan-1-ol
CID 170892579
2-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride
CID 17293782
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
CID 1273419

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline?
The IUPAC name of 3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline (CID 107663983) is 3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline.
What is the SMILES notation for 3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline?
The canonical SMILES for 3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline is CCc1ccc(OCc2c(N)cccc2Cl)c(OC)c1.
What is the InChIKey of 3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline?
The InChIKey is GNNUECZFHMEXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-3-11-7-8-15(16(9-11)19-2)20-10-12-13(17)5-4-6-14(12)18/h4-9H,3,10,18H2,1-2H3.
What are the key properties of 3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline?
3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline has a molecular weight of 291.78 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline is sourced from PubChem (CID 107663983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).