3-(4-chloro-3-methylphenoxy)-5-propoxyaniline

C16H18ClNO2 — CID 80749221

IUPAC3-(4-chloro-3-methylphenoxy)-5-propoxyaniline
SMILESCCCOc1cc(N)cc(Oc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C16H18ClNO2/c1-3-6-19-14-8-12(18)9-15(10-14)20-13-4-5-16(17)11(2)7-13/h4-5,7-10H,3,6,18H2,1-2H3
InChIKeyXEYFHMOZSAEHIF-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.81
Rot. Bonds5

About 3-(4-chloro-3-methylphenoxy)-5-propoxyaniline

3-(4-chloro-3-methylphenoxy)-5-propoxyaniline (PubChem CID 80749221) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenoxy)-5-propoxyaniline.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenoxy)-5-propoxyaniline
PubChem CID80749221
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name3-(4-chloro-3-methylphenoxy)-5-propoxyaniline
SMILESCCCOc1cc(N)cc(Oc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C16H18ClNO2/c1-3-6-19-14-8-12(18)9-15(10-14)20-13-4-5-16(17)11(2)7-13/h4-5,7-10H,3,6,18H2,1-2H3
InChIKeyXEYFHMOZSAEHIF-UHFFFAOYSA-N
XLogP4.81
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 ≤ 54.81
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-(2,4-dichlorophenoxy)-5-propoxyaniline
CID 80748821
4-(4-chloro-3-methylphenoxy)-2-ethoxyaniline
CID 63676742
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
CID 39399817
2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196
3-fluoro-5-propoxyaniline
CID 80752315
3-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-5-propoxyaniline
CID 103174344
3-(2-ethoxyethoxy)-5-propoxyaniline
CID 80748385
3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine
CID 80721829
1-chloro-4-(5-chloropentoxy)-2-methylbenzene
CID 43168547
1,2-dimethyl-4-propoxybenzene
CID 23549082
2-(4-chloro-3-methylphenoxy)ethyl-diethylazanium
CID 6940496
4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline
CID 63677601

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenoxy)-5-propoxyaniline?
The IUPAC name of 3-(4-chloro-3-methylphenoxy)-5-propoxyaniline (CID 80749221) is 3-(4-chloro-3-methylphenoxy)-5-propoxyaniline.
What is the SMILES notation for 3-(4-chloro-3-methylphenoxy)-5-propoxyaniline?
The canonical SMILES for 3-(4-chloro-3-methylphenoxy)-5-propoxyaniline is CCCOc1cc(N)cc(Oc2ccc(Cl)c(C)c2)c1.
What is the InChIKey of 3-(4-chloro-3-methylphenoxy)-5-propoxyaniline?
The InChIKey is XEYFHMOZSAEHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-3-6-19-14-8-12(18)9-15(10-14)20-13-4-5-16(17)11(2)7-13/h4-5,7-10H,3,6,18H2,1-2H3.
What are the key properties of 3-(4-chloro-3-methylphenoxy)-5-propoxyaniline?
3-(4-chloro-3-methylphenoxy)-5-propoxyaniline has a molecular weight of 291.78 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenoxy)-5-propoxyaniline is sourced from PubChem (CID 80749221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).