3-chloro-4-[3-(2-methylpropoxy)phenoxy]aniline

C16H18ClNO2 — CID 68669239

IUPAC3-chloro-4-[3-(2-methylpropoxy)phenoxy]aniline
SMILESCC(C)COc1cccc(Oc2ccc(N)cc2Cl)c1
InChIInChI=1S/C16H18ClNO2/c1-11(2)10-19-13-4-3-5-14(9-13)20-16-7-6-12(18)8-15(16)17/h3-9,11H,10,18H2,1-2H3
InChIKeyUGKDCEZVEGIHEJ-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.75
Rot. Bonds5

About 3-chloro-4-[3-(2-methylpropoxy)phenoxy]aniline

3-chloro-4-[3-(2-methylpropoxy)phenoxy]aniline (PubChem CID 68669239) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-chloro-4-[3-(2-methylpropoxy)phenoxy]aniline.

Molecular Properties

Compound Name3-chloro-4-[3-(2-methylpropoxy)phenoxy]aniline
PubChem CID68669239
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name3-chloro-4-[3-(2-methylpropoxy)phenoxy]aniline
SMILESCC(C)COc1cccc(Oc2ccc(N)cc2Cl)c1
InChIInChI=1S/C16H18ClNO2/c1-11(2)10-19-13-4-3-5-14(9-13)20-16-7-6-12(18)8-15(16)17/h3-9,11H,10,18H2,1-2H3
InChIKeyUGKDCEZVEGIHEJ-UHFFFAOYSA-N
XLogP4.75
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 ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(2-methylpropoxy)phenoxy]aniline?
The IUPAC name of 3-chloro-4-[3-(2-methylpropoxy)phenoxy]aniline (CID 68669239) is 3-chloro-4-[3-(2-methylpropoxy)phenoxy]aniline.
What is the SMILES notation for 3-chloro-4-[3-(2-methylpropoxy)phenoxy]aniline?
The canonical SMILES for 3-chloro-4-[3-(2-methylpropoxy)phenoxy]aniline is CC(C)COc1cccc(Oc2ccc(N)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[3-(2-methylpropoxy)phenoxy]aniline?
The InChIKey is UGKDCEZVEGIHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-11(2)10-19-13-4-3-5-14(9-13)20-16-7-6-12(18)8-15(16)17/h3-9,11H,10,18H2,1-2H3.
What are the key properties of 3-chloro-4-[3-(2-methylpropoxy)phenoxy]aniline?
3-chloro-4-[3-(2-methylpropoxy)phenoxy]aniline has a molecular weight of 291.78 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(2-methylpropoxy)phenoxy]aniline is sourced from PubChem (CID 68669239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).