4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline

C16H18ClNO2 — CID 39399817

IUPAC4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
SMILESCc1cc(OCCOc2ccc(Cl)c(C)c2)ccc1N
InChIInChI=1S/C16H18ClNO2/c1-11-9-13(3-5-15(11)17)19-7-8-20-14-4-6-16(18)12(2)10-14/h3-6,9-10H,7-8,18H2,1-2H3
InChIKeyAKMHBWOPVHUPSK-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.00
Rot. Bonds5

About 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline

4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline (PubChem CID 39399817) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline.

Molecular Properties

Compound Name4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
PubChem CID39399817
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
SMILESCc1cc(OCCOc2ccc(Cl)c(C)c2)ccc1N
InChIInChI=1S/C16H18ClNO2/c1-11-9-13(3-5-15(11)17)19-7-8-20-14-4-6-16(18)12(2)10-14/h3-6,9-10H,7-8,18H2,1-2H3
InChIKeyAKMHBWOPVHUPSK-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,3-dichlorophenoxy)ethoxy]-2-methylaniline
CID 39452146
4-(2-aminoethoxy)-2-methylaniline
CID 15870804
4-(2-aminoethoxy)-2-methylaniline;dihydrochloride
CID 164607051
4-[2-(3,4-difluorophenoxy)ethoxy]-2-methylaniline
CID 39379204
1-chloro-4-(5-chloropentoxy)-2-methylbenzene
CID 43168547
2-methyl-4-[2-(2-methylphenoxy)ethoxy]aniline
CID 39359285
2-[2-(4-amino-3-methylphenoxy)ethoxy]ethanol
CID 61069192
4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20988326
2-methyl-4-nonoxyaniline
CID 43128997
4-(5-aminopentoxy)-2-methylaniline
CID 164576762
2-methyl-4-(4-methylpentoxy)aniline
CID 43436417
2-chloro-5-[2-(2,6-dimethylphenoxy)ethoxy]aniline
CID 39399797

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline?
The IUPAC name of 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline (CID 39399817) is 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline.
What is the SMILES notation for 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline?
The canonical SMILES for 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline is Cc1cc(OCCOc2ccc(Cl)c(C)c2)ccc1N.
What is the InChIKey of 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline?
The InChIKey is AKMHBWOPVHUPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-11-9-13(3-5-15(11)17)19-7-8-20-14-4-6-16(18)12(2)10-14/h3-6,9-10H,7-8,18H2,1-2H3.
What are the key properties of 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline?
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline has a molecular weight of 291.78 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline is sourced from PubChem (CID 39399817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).