1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine

C15H26N2S — CID 115222457

IUPAC1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
SMILESCCSc1ccc(CCNCC(C)(C)NC)cc1
InChIInChI=1S/C15H26N2S/c1-5-18-14-8-6-13(7-9-14)10-11-17-12-15(2,3)16-4/h6-9,16-17H,5,10-12H2,1-4H3
InChIKeyGAYQBWANLCJRJB-UHFFFAOYSA-N
MW266.45 g/mol
LogP2.93
Rot. Bonds8

About 1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine

1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine (PubChem CID 115222457) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
PubChem CID115222457
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
SMILESCCSc1ccc(CCNCC(C)(C)NC)cc1
InChIInChI=1S/C15H26N2S/c1-5-18-14-8-6-13(7-9-14)10-11-17-12-15(2,3)16-4/h6-9,16-17H,5,10-12H2,1-4H3
InChIKeyGAYQBWANLCJRJB-UHFFFAOYSA-N
XLogP2.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115135480
1-N-[2-(4-fluorophenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222407
2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile
CID 115131259
3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid
CID 115005515
2-N-[(4-ethylsulfanylphenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115132728
4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile
CID 115231954
1-N-[(4-ethylphenyl)methyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222199
methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate
CID 115232521
3-[[2-(4-ethylsulfanylphenyl)ethylamino]methyl]cyclobutan-1-amine
CID 115214298
4-(4-ethylsulfanylphenyl)-2-methylbutan-2-ol
CID 96659553
2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 98015373
N-[2-(4-ethylsulfanylphenyl)ethyl]acetamide
CID 110790662

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine?
The IUPAC name of 1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine (CID 115222457) is 1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine?
The canonical SMILES for 1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine is CCSc1ccc(CCNCC(C)(C)NC)cc1.
What is the InChIKey of 1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine?
The InChIKey is GAYQBWANLCJRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-5-18-14-8-6-13(7-9-14)10-11-17-12-15(2,3)16-4/h6-9,16-17H,5,10-12H2,1-4H3.
What are the key properties of 1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine?
1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine has a molecular weight of 266.45 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine is sourced from PubChem (CID 115222457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).