3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine

C14H23NOS — CID 115900079

IUPAC3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine
SMILESCCSCCCNC(C)c1ccc(OC)cc1
InChIInChI=1S/C14H23NOS/c1-4-17-11-5-10-15-12(2)13-6-8-14(16-3)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeyUXHWQIYKKPCKQJ-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.49
Rot. Bonds8

About 3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine

3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine (PubChem CID 115900079) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine
PubChem CID115900079
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine
SMILESCCSCCCNC(C)c1ccc(OC)cc1
InChIInChI=1S/C14H23NOS/c1-4-17-11-5-10-15-12(2)13-6-8-14(16-3)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeyUXHWQIYKKPCKQJ-UHFFFAOYSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.49
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-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 81370452
N-(3-ethylsulfanylpropyl)-1-(4-methoxyphenyl)propan-1-amine
CID 115899650
N-[1-(4-ethylphenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115666749
N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 104863351
3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine
CID 116503707
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylpentan-1-amine
CID 83155306
3-fluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 81370417
3-[1-(4-methoxyphenyl)ethylamino]propan-1-ol
CID 43206530
3-butoxy-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 115704468
4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]butan-1-ol
CID 81371223
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209430
N-[1-(3,4-difluorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 113350434

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of 3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine (CID 115900079) is 3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine is CCSCCCNC(C)c1ccc(OC)cc1.
What is the InChIKey of 3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine?
The InChIKey is UXHWQIYKKPCKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-4-17-11-5-10-15-12(2)13-6-8-14(16-3)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3.
What are the key properties of 3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine?
3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine has a molecular weight of 253.41 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115900079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).