3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline

C16H17Cl2NO2 — CID 82097238

IUPAC3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline
SMILESCc1c(N)cccc1OCCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H17Cl2NO2/c1-11-14(19)4-2-5-15(11)20-8-3-9-21-16-10-12(17)6-7-13(16)18/h2,4-7,10H,3,8-9,19H2,1H3
InChIKeyZUAZFICIHSEACF-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.73
Rot. Bonds6

About 3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline

3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline (PubChem CID 82097238) has the molecular formula C16H17Cl2NO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is 3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline.

Molecular Properties

Compound Name3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline
PubChem CID82097238
Molecular FormulaC16H17Cl2NO2
Molecular Weight326.22 g/mol
Exact Mass325.06
IUPAC Name3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline
SMILESCc1c(N)cccc1OCCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H17Cl2NO2/c1-11-14(19)4-2-5-15(11)20-8-3-9-21-16-10-12(17)6-7-13(16)18/h2,4-7,10H,3,8-9,19H2,1H3
InChIKeyZUAZFICIHSEACF-UHFFFAOYSA-N
XLogP4.73
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.73
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

3-[(2,5-dichlorophenyl)methoxy]-2-methylaniline
CID 65318206
2-[2-(2,5-dichlorophenoxy)ethoxy]-5-methylaniline
CID 39452114
5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]aniline
CID 39399760
1,4-dichloro-2-(3-ethoxypropoxy)benzene
CID 79005556
3-[7-(2-aminophenoxy)heptoxy]-2-methylaniline
CID 146356261
2-methyl-3-propoxyaniline
CID 23134606
2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline
CID 82097227
3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline
CID 82097265
2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline
CID 43365975
3-[(2-chloro-5-methylphenoxy)methyl]-2-methylaniline
CID 43509419
2-[6-(3-amino-2-methylphenoxy)hexoxy]-6-methylaniline
CID 146356235
5-(2,5-dichlorophenoxy)-2,2-dimethylpentan-1-amine
CID 65255805

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline?
The IUPAC name of 3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline (CID 82097238) is 3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline.
What is the SMILES notation for 3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline?
The canonical SMILES for 3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline is Cc1c(N)cccc1OCCCOc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline?
The InChIKey is ZUAZFICIHSEACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO2/c1-11-14(19)4-2-5-15(11)20-8-3-9-21-16-10-12(17)6-7-13(16)18/h2,4-7,10H,3,8-9,19H2,1H3.
What are the key properties of 3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline?
3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline has a molecular weight of 326.22 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline is sourced from PubChem (CID 82097238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).