N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine

C16H17Cl2NOS — CID 81160781

IUPACN-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Sc2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C16H17Cl2NOS/c1-20-8-7-19-11-12-5-6-16(15(18)9-12)21-14-4-2-3-13(17)10-14/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyALMKAPQKYKADCC-UHFFFAOYSA-N
MW342.29 g/mol
LogP4.88
Rot. Bonds7

About N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine

N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine (PubChem CID 81160781) has the molecular formula C16H17Cl2NOS and a molecular weight of 342.29 g/mol. Its IUPAC name is N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
PubChem CID81160781
Molecular FormulaC16H17Cl2NOS
Molecular Weight342.29 g/mol
Exact Mass341.04
IUPAC NameN-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Sc2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C16H17Cl2NOS/c1-20-8-7-19-11-12-5-6-16(15(18)9-12)21-14-4-2-3-13(17)10-14/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyALMKAPQKYKADCC-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-(3-chlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81159251
N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761609
N-[[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 81159226
N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63806117
N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63806826
N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160691
N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81159551
N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 81160485
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 81159693
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol
CID 113317875
N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160113

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine (CID 81160781) is N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(Sc2cccc(Cl)c2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The InChIKey is ALMKAPQKYKADCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NOS/c1-20-8-7-19-11-12-5-6-16(15(18)9-12)21-14-4-2-3-13(17)10-14/h2-6,9-10,19H,7-8,11H2,1H3.
What are the key properties of N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
N-[[3-chloro-4-(3-chlorophenyl)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-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 81160781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).