N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine

C16H17Cl2NOS — CID 63806117

IUPACN-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Sc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H17Cl2NOS/c1-20-9-8-19-11-12-2-5-14(6-3-12)21-16-10-13(17)4-7-15(16)18/h2-7,10,19H,8-9,11H2,1H3
InChIKeyCXCVPLCYZYGZSU-UHFFFAOYSA-N
MW342.29 g/mol
LogP4.88
Rot. Bonds7

About N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine

N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine (PubChem CID 63806117) has the molecular formula C16H17Cl2NOS and a molecular weight of 342.29 g/mol. Its IUPAC name is N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
PubChem CID63806117
Molecular FormulaC16H17Cl2NOS
Molecular Weight342.29 g/mol
Exact Mass341.04
IUPAC NameN-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Sc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H17Cl2NOS/c1-20-9-8-19-11-12-2-5-14(6-3-12)21-16-10-13(17)4-7-15(16)18/h2-7,10,19H,8-9,11H2,1H3
InChIKeyCXCVPLCYZYGZSU-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-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63806826
N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 55240767
N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 81160781
N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107998990
N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863829
N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 113405500
2-methoxy-N-[[4-(2-methylpropylsulfanyl)phenyl]methyl]ethanamine
CID 63807612
N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761637
N-[(4-chlorophenyl)methyl]-3-methoxypropan-1-amine;hydrochloride
CID 17206437
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761609
N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160691

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine (CID 63806117) is N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(Sc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The InChIKey is CXCVPLCYZYGZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NOS/c1-20-9-8-19-11-12-2-5-14(6-3-12)21-16-10-13(17)4-7-15(16)18/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine 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 N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63806117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).