2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine

C15H26N2S — CID 116504073

IUPAC2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
SMILESCCSCCC(CN)N(C)c1ccc(CC)cc1
InChIInChI=1S/C15H26N2S/c1-4-13-6-8-14(9-7-13)17(3)15(12-16)10-11-18-5-2/h6-9,15H,4-5,10-12,16H2,1-3H3
InChIKeyWHPJRMDNOJLQQE-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.16
Rot. Bonds8

About 2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine

2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine (PubChem CID 116504073) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
PubChem CID116504073
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
SMILESCCSCCC(CN)N(C)c1ccc(CC)cc1
InChIInChI=1S/C15H26N2S/c1-4-13-6-8-14(9-7-13)17(3)15(12-16)10-11-18-5-2/h6-9,15H,4-5,10-12,16H2,1-3H3
InChIKeyWHPJRMDNOJLQQE-UHFFFAOYSA-N
XLogP3.16
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine?
The IUPAC name of 2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine (CID 116504073) is 2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine?
The canonical SMILES for 2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine is CCSCCC(CN)N(C)c1ccc(CC)cc1.
What is the InChIKey of 2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine?
The InChIKey is WHPJRMDNOJLQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-4-13-6-8-14(9-7-13)17(3)15(12-16)10-11-18-5-2/h6-9,15H,4-5,10-12,16H2,1-3H3.
What are the key properties of 2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine?
2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine has a molecular weight of 266.45 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine is sourced from PubChem (CID 116504073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).