N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine

C12H18ClNOS — CID 114863829

IUPACN-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
SMILESCCSc1cc(Cl)ccc1CNCCOC
InChIInChI=1S/C12H18ClNOS/c1-3-16-12-8-11(13)5-4-10(12)9-14-6-7-15-2/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyLWOQPBRRAGNUEO-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.19
Rot. Bonds7

About N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine

N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine (PubChem CID 114863829) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
PubChem CID114863829
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC NameN-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
SMILESCCSc1cc(Cl)ccc1CNCCOC
InChIInChI=1S/C12H18ClNOS/c1-3-16-12-8-11(13)5-4-10(12)9-14-6-7-15-2/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyLWOQPBRRAGNUEO-UHFFFAOYSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.19
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

methyl 2-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864370
N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761637
N-[(2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63806580
N-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 114863981
N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863790
3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol
CID 114864971
N-[[4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 106926720
N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107987659
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-pentan-3-ylaniline
CID 114848415
N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 114864757
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114853324
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine (CID 114863829) is N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine is CCSc1cc(Cl)ccc1CNCCOC.
What is the InChIKey of N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine?
The InChIKey is LWOQPBRRAGNUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-3-16-12-8-11(13)5-4-10(12)9-14-6-7-15-2/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine?
N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine has a molecular weight of 259.80 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 114863829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).