3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-methylsulfanylbutan-2-yl)pentane-1,3-diamine

C15H34N2S — CID 112664841

IUPAC3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-methylsulfanylbutan-2-yl)pentane-1,3-diamine
SMILESCCNC(CCN(C)C(CC)CSC)C(C)(C)C
InChIInChI=1S/C15H34N2S/c1-8-13(12-18-7)17(6)11-10-14(16-9-2)15(3,4)5/h13-14,16H,8-12H2,1-7H3
InChIKeyYSPAQYBZPHQGIB-UHFFFAOYSA-N
MW274.52 g/mol
LogP3.47
Rot. Bonds9

About 3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-methylsulfanylbutan-2-yl)pentane-1,3-diamine

3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-methylsulfanylbutan-2-yl)pentane-1,3-diamine (PubChem CID 112664841) has the molecular formula C15H34N2S and a molecular weight of 274.52 g/mol. Its IUPAC name is 3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-methylsulfanylbutan-2-yl)pentane-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-methylsulfanylbutan-2-yl)pentane-1,3-diamine
PubChem CID112664841
Molecular FormulaC15H34N2S
Molecular Weight274.52 g/mol
Exact Mass274.24
IUPAC Name3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-methylsulfanylbutan-2-yl)pentane-1,3-diamine
SMILESCCNC(CCN(C)C(CC)CSC)C(C)(C)C
InChIInChI=1S/C15H34N2S/c1-8-13(12-18-7)17(6)11-10-14(16-9-2)15(3,4)5/h13-14,16H,8-12H2,1-7H3
InChIKeyYSPAQYBZPHQGIB-UHFFFAOYSA-N
XLogP3.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-ethyl-1-N,4,4-trimethyl-1-N-propylpentane-1,3-diamine
CID 62624784
1-N,3-N-diethyl-4,4-dimethyl-1-N-propylpentane-1,3-diamine
CID 62623521
3-N-ethyl-4,4-dimethyl-1-N,1-N-bis(2-methylpropyl)pentane-1,3-diamine
CID 63494212
N'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine
CID 112660940
1-butan-2-ylsulfanyl-N-ethyl-3,3-dimethylbutan-2-amine
CID 64614447
N-(dicyclopropylmethyl)-N'-methyl-N'-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 112666118
N,N',2,2-tetramethyl-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine
CID 112664882
3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-thiophen-2-ylpropan-2-yl)pentane-1,3-diamine
CID 79485910
1-N,3-N-diethyl-4,4-dimethyl-1-N-(2,2,2-trifluoroethyl)pentane-1,3-diamine
CID 62624262
2-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butan-1-ol
CID 112665129
3-bromo-N,2,2-trimethyl-N-(1-methylsulfanylbutan-2-yl)propan-1-amine
CID 112663720
N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine
CID 112665719

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-methylsulfanylbutan-2-yl)pentane-1,3-diamine?
The IUPAC name of 3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-methylsulfanylbutan-2-yl)pentane-1,3-diamine (CID 112664841) is 3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-methylsulfanylbutan-2-yl)pentane-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-methylsulfanylbutan-2-yl)pentane-1,3-diamine?
The canonical SMILES for 3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-methylsulfanylbutan-2-yl)pentane-1,3-diamine is CCNC(CCN(C)C(CC)CSC)C(C)(C)C.
What is the InChIKey of 3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-methylsulfanylbutan-2-yl)pentane-1,3-diamine?
The InChIKey is YSPAQYBZPHQGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N2S/c1-8-13(12-18-7)17(6)11-10-14(16-9-2)15(3,4)5/h13-14,16H,8-12H2,1-7H3.
What are the key properties of 3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-methylsulfanylbutan-2-yl)pentane-1,3-diamine?
3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-methylsulfanylbutan-2-yl)pentane-1,3-diamine has a molecular weight of 274.52 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-methylsulfanylbutan-2-yl)pentane-1,3-diamine is sourced from PubChem (CID 112664841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).