4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine

C16H27NOS — CID 115725477

IUPAC4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine
SMILESCCSCCC(C)NC(C)c1cc(C)ccc1OC
InChIInChI=1S/C16H27NOS/c1-6-19-10-9-13(3)17-14(4)15-11-12(2)7-8-16(15)18-5/h7-8,11,13-14,17H,6,9-10H2,1-5H3
InChIKeyJPLSREGNDUKSQW-UHFFFAOYSA-N
MW281.46 g/mol
LogP4.19
Rot. Bonds8

About 4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine

4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine (PubChem CID 115725477) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine.

Molecular Properties

Compound Name4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine
PubChem CID115725477
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine
SMILESCCSCCC(C)NC(C)c1cc(C)ccc1OC
InChIInChI=1S/C16H27NOS/c1-6-19-10-9-13(3)17-14(4)15-11-12(2)7-8-16(15)18-5/h7-8,11,13-14,17H,6,9-10H2,1-5H3
InChIKeyJPLSREGNDUKSQW-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 54.19
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

1-ethylsulfonyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]propan-2-amine
CID 115889898
(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine
CID 97323733
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine
CID 115721915
N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-piperidin-1-ylpropan-2-amine
CID 43749122
N-[1-(2,5-dimethoxyphenyl)ethyl]pentan-2-amine
CID 43191466
methyl 2-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-methylpentanoate
CID 43732405
methyl 2-[1-(2-methoxy-5-methylphenyl)ethylamino]butanoate
CID 115352551
(1S)-1-(2-chlorophenyl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]ethanamine
CID 81374122
N-(dicyclopropylmethyl)-1-(2-methoxy-5-methylphenyl)ethanamine
CID 43204161
N-[1-(2-methoxy-4-methylphenyl)ethyl]-1-methylsulfanylpropan-2-amine
CID 113261809
tert-butyl N-[2-[1-(2-methoxy-5-methylphenyl)ethylamino]propyl]carbamate
CID 103388164
N-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine
CID 115725556

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine?
The IUPAC name of 4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine (CID 115725477) is 4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine.
What is the SMILES notation for 4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine?
The canonical SMILES for 4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine is CCSCCC(C)NC(C)c1cc(C)ccc1OC.
What is the InChIKey of 4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine?
The InChIKey is JPLSREGNDUKSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-6-19-10-9-13(3)17-14(4)15-11-12(2)7-8-16(15)18-5/h7-8,11,13-14,17H,6,9-10H2,1-5H3.
What are the key properties of 4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine?
4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine has a molecular weight of 281.46 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine is sourced from PubChem (CID 115725477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).