2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine

C16H17Cl2NOS — CID 67877433

IUPAC2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCSc1ccc(CNCCOc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H17Cl2NOS/c1-21-14-5-2-12(3-6-14)11-19-8-9-20-13-4-7-15(17)16(18)10-13/h2-7,10,19H,8-9,11H2,1H3
InChIKeyMDNRMQCVHVZVGK-UHFFFAOYSA-N
MW342.29 g/mol
LogP4.88
Rot. Bonds7

About 2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine

2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine (PubChem CID 67877433) has the molecular formula C16H17Cl2NOS and a molecular weight of 342.29 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
PubChem CID67877433
Molecular FormulaC16H17Cl2NOS
Molecular Weight342.29 g/mol
Exact Mass341.04
IUPAC Name2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCSc1ccc(CNCCOc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H17Cl2NOS/c1-21-14-5-2-12(3-6-14)11-19-8-9-20-13-4-7-15(17)16(18)10-13/h2-7,10,19H,8-9,11H2,1H3
InChIKeyMDNRMQCVHVZVGK-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine
CID 67864198
2-(3,4-dichlorophenoxy)-N-ethylethanamine
CID 6457952
N-[2-(3,4-dichlorophenoxy)ethyl]-2-methylpropan-1-amine
CID 62484692
N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine
CID 2581257
N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 113405500
N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine
CID 2977619
2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 39388259
N-[[6-(3,4-dichlorophenoxy)-3-pyridinyl]methyl]-2-methoxyethanamine
CID 80638854
N-[3-(3,4-dichlorophenoxy)propyl]-2-methylpropan-1-amine
CID 62484864
2-[3-(3,4-dichlorophenoxy)propylamino]ethanol
CID 2581098
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
2-(4-methylsulfanylphenoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 63648590

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of 2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine (CID 67877433) is 2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine is CSc1ccc(CNCCOc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The InChIKey is MDNRMQCVHVZVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NOS/c1-21-14-5-2-12(3-6-14)11-19-8-9-20-13-4-7-15(17)16(18)10-13/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of 2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine has a molecular weight of 342.29 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-N-[(4-methylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 67877433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).