2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline

C17H20ClNO2 — CID 39439031

IUPAC2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline
SMILESCc1ccc(C)c(OCCOc2ccc(Cl)c(N)c2)c1C
InChIInChI=1S/C17H20ClNO2/c1-11-4-5-12(2)17(13(11)3)21-9-8-20-14-6-7-15(18)16(19)10-14/h4-7,10H,8-9,19H2,1-3H3
InChIKeyPNQWLXACXSDTFS-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.31
Rot. Bonds5

About 2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline

2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline (PubChem CID 39439031) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline.

Molecular Properties

Compound Name2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline
PubChem CID39439031
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline
SMILESCc1ccc(C)c(OCCOc2ccc(Cl)c(N)c2)c1C
InChIInChI=1S/C17H20ClNO2/c1-11-4-5-12(2)17(13(11)3)21-9-8-20-14-6-7-15(18)16(19)10-14/h4-7,10H,8-9,19H2,1-3H3
InChIKeyPNQWLXACXSDTFS-UHFFFAOYSA-N
XLogP4.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.31
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

2-chloro-5-[2-(2,6-dimethylphenoxy)ethoxy]aniline
CID 39399797
2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline
CID 82097182
5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline
CID 39438999
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
CID 39399817
4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 20990076
2-chloro-5-[2-(2-fluorophenoxy)ethoxy]aniline
CID 39381707
5-[2-(2,6-dimethoxyphenoxy)ethoxy]-2-methylaniline
CID 39427302
5-[2-(4-ethylphenoxy)ethoxy]-2-methylaniline
CID 39371068
[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine
CID 20994270
3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid
CID 20991592
4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline
CID 79582428
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline?
The IUPAC name of 2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline (CID 39439031) is 2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline.
What is the SMILES notation for 2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline?
The canonical SMILES for 2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline is Cc1ccc(C)c(OCCOc2ccc(Cl)c(N)c2)c1C.
What is the InChIKey of 2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline?
The InChIKey is PNQWLXACXSDTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-11-4-5-12(2)17(13(11)3)21-9-8-20-14-6-7-15(18)16(19)10-14/h4-7,10H,8-9,19H2,1-3H3.
What are the key properties of 2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline?
2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline has a molecular weight of 305.81 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline is sourced from PubChem (CID 39439031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).