3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline

C16H17Cl2NO2 — CID 54798694

IUPAC3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NCCOc2ccc(Cl)c(C)c2)cc1Cl
InChIInChI=1S/C16H17Cl2NO2/c1-11-9-13(4-5-14(11)17)21-8-7-19-12-3-6-16(20-2)15(18)10-12/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyMVTJOHRGJDUFEV-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.80
Rot. Bonds6

About 3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline

3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline (PubChem CID 54798694) has the molecular formula C16H17Cl2NO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline
PubChem CID54798694
Molecular FormulaC16H17Cl2NO2
Molecular Weight326.22 g/mol
Exact Mass325.06
IUPAC Name3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NCCOc2ccc(Cl)c(C)c2)cc1Cl
InChIInChI=1S/C16H17Cl2NO2/c1-11-9-13(4-5-14(11)17)21-8-7-19-12-3-6-16(20-2)15(18)10-12/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyMVTJOHRGJDUFEV-UHFFFAOYSA-N
XLogP4.80
TPSA30.49 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 ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[2-(2,4-dichlorophenoxy)ethyl]-4-methoxyaniline
CID 54798735
N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline
CID 54798707
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline
CID 54796773
N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline
CID 54796627
N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-propan-2-yloxyaniline
CID 54802477
N'-(3-chloro-4-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808245
N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline
CID 54801896
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9273717
N-(3-chloro-4-methoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine
CID 54808244
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806573
N'-(3-chloro-4-methoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808092
1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloro-3-methylphenoxy)ethyl]urea
CID 112976734

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline?
The IUPAC name of 3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline (CID 54798694) is 3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline.
What is the SMILES notation for 3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline?
The canonical SMILES for 3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline is COc1ccc(NCCOc2ccc(Cl)c(C)c2)cc1Cl.
What is the InChIKey of 3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline?
The InChIKey is MVTJOHRGJDUFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO2/c1-11-9-13(4-5-14(11)17)21-8-7-19-12-3-6-16(20-2)15(18)10-12/h3-6,9-10,19H,7-8H2,1-2H3.
What are the key properties of 3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline?
3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline has a molecular weight of 326.22 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline is sourced from PubChem (CID 54798694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).