N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine

C12H18ClNOS — CID 81159850

IUPACN-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(SCCOC)c(Cl)c1
InChIInChI=1S/C12H18ClNOS/c1-3-14-9-10-4-5-12(11(13)8-10)16-7-6-15-2/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyCEEOAOFOMXLJSM-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.19
Rot. Bonds7

About N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine

N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 81159850) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
PubChem CID81159850
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC NameN-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(SCCOC)c(Cl)c1
InChIInChI=1S/C12H18ClNOS/c1-3-14-9-10-4-5-12(11(13)8-10)16-7-6-15-2/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyCEEOAOFOMXLJSM-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

3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 81160613
N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160691
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
CID 81159397
3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol
CID 81160010
1-(3-chloro-4-propylsulfanylphenyl)-N-methylmethanamine
CID 81160889
3-chloro-4-(2-methoxyethylsulfanyl)benzoic acid
CID 63089662
N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160113
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81160116
N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107761895
N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761609
N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
CID 63807299
N-[[3-chloro-4-(2-fluorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81159843

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine (CID 81159850) is N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine is CCNCc1ccc(SCCOC)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is CEEOAOFOMXLJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-3-14-9-10-4-5-12(11(13)8-10)16-7-6-15-2/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine?
N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine 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-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 81159850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).