2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine

C16H27NS — CID 64611504

IUPAC2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine
SMILESCCCCSCC(NCC)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NS/c1-5-7-10-18-12-16(17-6-2)15-9-8-13(3)14(4)11-15/h8-9,11,16-17H,5-7,10,12H2,1-4H3
InChIKeyMBYFTCPMXPBFGR-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.49
Rot. Bonds8

About 2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine

2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine (PubChem CID 64611504) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine.

Molecular Properties

Compound Name2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine
PubChem CID64611504
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine
SMILESCCCCSCC(NCC)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NS/c1-5-7-10-18-12-16(17-6-2)15-9-8-13(3)14(4)11-15/h8-9,11,16-17H,5-7,10,12H2,1-4H3
InChIKeyMBYFTCPMXPBFGR-UHFFFAOYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine with MolForge

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

Launch Full Analysis

Related Compounds

1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine
CID 107762984
2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine
CID 64609867
N-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine
CID 107763957
3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol
CID 66105437
2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
CID 64609651
2-butylsulfanyl-N-ethyl-1-(2-methylphenyl)ethanamine
CID 64610280
N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine
CID 64610659
1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine
CID 107763036
1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine
CID 64650599
3-[2-(ethylamino)-2-(4-methylphenyl)ethyl]sulfanylpropan-1-ol
CID 66127937
1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
CID 64626397
1-(3,4-dimethylphenyl)-N-ethyl-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496920

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine?
The IUPAC name of 2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine (CID 64611504) is 2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine.
What is the SMILES notation for 2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine?
The canonical SMILES for 2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine is CCCCSCC(NCC)c1ccc(C)c(C)c1.
What is the InChIKey of 2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine?
The InChIKey is MBYFTCPMXPBFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-5-7-10-18-12-16(17-6-2)15-9-8-13(3)14(4)11-15/h8-9,11,16-17H,5-7,10,12H2,1-4H3.
What are the key properties of 2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine?
2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine has a molecular weight of 265.47 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine is sourced from PubChem (CID 64611504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).