4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline

C17H20ClNO2 — CID 63677601

IUPAC4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline
SMILESCCCOc1cc(Oc2ccc(Cl)c(CC)c2)ccc1N
InChIInChI=1S/C17H20ClNO2/c1-3-9-20-17-11-14(6-8-16(17)19)21-13-5-7-15(18)12(4-2)10-13/h5-8,10-11H,3-4,9,19H2,1-2H3
InChIKeyQMTITNBNRVASEW-UHFFFAOYSA-N
MW305.81 g/mol
LogP5.07
Rot. Bonds6

About 4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline

4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline (PubChem CID 63677601) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline.

Molecular Properties

Compound Name4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline
PubChem CID63677601
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline
SMILESCCCOc1cc(Oc2ccc(Cl)c(CC)c2)ccc1N
InChIInChI=1S/C17H20ClNO2/c1-3-9-20-17-11-14(6-8-16(17)19)21-13-5-7-15(18)12(4-2)10-13/h5-8,10-11H,3-4,9,19H2,1-2H3
InChIKeyQMTITNBNRVASEW-UHFFFAOYSA-N
XLogP5.07
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.81
LogP ≤ 55.07
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

4-(4-methoxyphenoxy)-2-propoxyaniline
CID 63675755
4-(4-ethoxyphenoxy)-2-propoxyaniline
CID 63676127
4-(3-ethylphenoxy)-2-propoxyaniline
CID 63676136
4-(3-chloro-2-fluorophenoxy)-2-propoxyaniline
CID 116688595
4-(3-methoxyphenoxy)-2-propoxyaniline
CID 63678000
4-(4-chloro-3-methylphenoxy)-2-ethoxyaniline
CID 63676742
3-(4-chloro-3-ethylphenoxy)aniline
CID 11021230
2-ethoxy-4-propoxyaniline
CID 63677806
2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid
CID 104501025
4-octoxy-2-propoxyaniline
CID 63676334
3,5-dichloro-4-(4-chloro-3-ethylphenoxy)aniline
CID 106891009
2-(4-chloro-3-ethylphenoxy)-5-nitroaniline
CID 63458584

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline?
The IUPAC name of 4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline (CID 63677601) is 4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline.
What is the SMILES notation for 4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline?
The canonical SMILES for 4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline is CCCOc1cc(Oc2ccc(Cl)c(CC)c2)ccc1N.
What is the InChIKey of 4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline?
The InChIKey is QMTITNBNRVASEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-3-9-20-17-11-14(6-8-16(17)19)21-13-5-7-15(18)12(4-2)10-13/h5-8,10-11H,3-4,9,19H2,1-2H3.
What are the key properties of 4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline?
4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline has a molecular weight of 305.81 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-ethylphenoxy)-2-propoxyaniline is sourced from PubChem (CID 63677601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).