1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)butan-2-amine

C14H23NO2S — CID 11197523

IUPAC1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)butan-2-amine
SMILESCCSc1cc(OC)c(CC(N)CC)cc1OC
InChIInChI=1S/C14H23NO2S/c1-5-11(15)7-10-8-13(17-4)14(18-6-2)9-12(10)16-3/h8-9,11H,5-7,15H2,1-4H3
InChIKeyKLAWPCIXPDTGCZ-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.10
Rot. Bonds7

About 1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)butan-2-amine

1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)butan-2-amine (PubChem CID 11197523) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)butan-2-amine
PubChem CID11197523
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)butan-2-amine
SMILESCCSc1cc(OC)c(CC(N)CC)cc1OC
InChIInChI=1S/C14H23NO2S/c1-5-11(15)7-10-8-13(17-4)14(18-6-2)9-12(10)16-3/h8-9,11H,5-7,15H2,1-4H3
InChIKeyKLAWPCIXPDTGCZ-UHFFFAOYSA-N
XLogP3.10
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)butan-2-amine?
The IUPAC name of 1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)butan-2-amine (CID 11197523) is 1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)butan-2-amine.
What is the SMILES notation for 1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)butan-2-amine?
The canonical SMILES for 1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)butan-2-amine is CCSc1cc(OC)c(CC(N)CC)cc1OC.
What is the InChIKey of 1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)butan-2-amine?
The InChIKey is KLAWPCIXPDTGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-5-11(15)7-10-8-13(17-4)14(18-6-2)9-12(10)16-3/h8-9,11H,5-7,15H2,1-4H3.
What are the key properties of 1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)butan-2-amine?
1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)butan-2-amine has a molecular weight of 269.41 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)butan-2-amine is sourced from PubChem (CID 11197523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).