1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine

C17H29NS — CID 107762984

IUPAC1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine
SMILESCCCCCSCC(NCC)c1ccc(C)c(C)c1
InChIInChI=1S/C17H29NS/c1-5-7-8-11-19-13-17(18-6-2)16-10-9-14(3)15(4)12-16/h9-10,12,17-18H,5-8,11,13H2,1-4H3
InChIKeyIFVDIXUNIKRTST-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.88
Rot. Bonds9

About 1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine

1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine (PubChem CID 107762984) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine
PubChem CID107762984
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine
SMILESCCCCCSCC(NCC)c1ccc(C)c(C)c1
InChIInChI=1S/C17H29NS/c1-5-7-8-11-19-13-17(18-6-2)16-10-9-14(3)15(4)12-16/h9-10,12,17-18H,5-8,11,13H2,1-4H3
InChIKeyIFVDIXUNIKRTST-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 64611504
2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine
CID 64609867
1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine
CID 107763036
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
N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine
CID 64610659
1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine
CID 64650599
2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
CID 64609651
3-[2-(ethylamino)-2-(4-methylphenyl)ethyl]sulfanylpropan-1-ol
CID 66127937
2-butylsulfanyl-N-ethyl-1-(2-methylphenyl)ethanamine
CID 64610280
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 1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine (CID 107762984) is 1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine is CCCCCSCC(NCC)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine?
The InChIKey is IFVDIXUNIKRTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-5-7-8-11-19-13-17(18-6-2)16-10-9-14(3)15(4)12-16/h9-10,12,17-18H,5-8,11,13H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine?
1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine has a molecular weight of 279.49 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine is sourced from PubChem (CID 107762984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).