[3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine

C13H20ClNO2S — CID 113473251

IUPAC[3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine
SMILESCCSCCCOc1c(Cl)cc(CN)cc1OC
InChIInChI=1S/C13H20ClNO2S/c1-3-18-6-4-5-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6,9,15H2,1-2H3
InChIKeySTGGMENSZVQUQS-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.33
Rot. Bonds8

About [3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine

[3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine (PubChem CID 113473251) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is [3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine
PubChem CID113473251
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC Name[3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine
SMILESCCSCCCOc1c(Cl)cc(CN)cc1OC
InChIInChI=1S/C13H20ClNO2S/c1-3-18-6-4-5-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6,9,15H2,1-2H3
InChIKeySTGGMENSZVQUQS-UHFFFAOYSA-N
XLogP3.33
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-butoxyethoxy)-3-chloro-5-methoxyphenyl]methanamine
CID 61483236
[3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 63191093
[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-methoxyphenyl]methanamine
CID 20991995
(3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine
CID 104804310
1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene
CID 113473810
[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxyphenyl]methanamine
CID 20987890
[3-chloro-5-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 20986388
5-(chloromethyl)-2-(2-ethylsulfanylethoxy)-1,3-dimethoxybenzene
CID 113473809
[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 60880536
1-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]propan-2-ol
CID 60879592
[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]methanamine
CID 60880538
[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 20986328

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine?
The IUPAC name of [3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine (CID 113473251) is [3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine.
What is the SMILES notation for [3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine?
The canonical SMILES for [3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine is CCSCCCOc1c(Cl)cc(CN)cc1OC.
What is the InChIKey of [3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine?
The InChIKey is STGGMENSZVQUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-3-18-6-4-5-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6,9,15H2,1-2H3.
What are the key properties of [3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine?
[3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine has a molecular weight of 289.83 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine is sourced from PubChem (CID 113473251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).