1-N,2-N,2-trimethyl-2-N-(4-propan-2-ylsulfanylphenyl)propane-1,2-diamine

C15H26N2S — CID 115132596

IUPAC1-N,2-N,2-trimethyl-2-N-(4-propan-2-ylsulfanylphenyl)propane-1,2-diamine
SMILESCNCC(C)(C)N(C)c1ccc(SC(C)C)cc1
InChIInChI=1S/C15H26N2S/c1-12(2)18-14-9-7-13(8-10-14)17(6)15(3,4)11-16-5/h7-10,12,16H,11H2,1-6H3
InChIKeyDOPSWVAKTFULAT-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.62
Rot. Bonds6

About 1-N,2-N,2-trimethyl-2-N-(4-propan-2-ylsulfanylphenyl)propane-1,2-diamine

1-N,2-N,2-trimethyl-2-N-(4-propan-2-ylsulfanylphenyl)propane-1,2-diamine (PubChem CID 115132596) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-N,2-N,2-trimethyl-2-N-(4-propan-2-ylsulfanylphenyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N,2-trimethyl-2-N-(4-propan-2-ylsulfanylphenyl)propane-1,2-diamine
PubChem CID115132596
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name1-N,2-N,2-trimethyl-2-N-(4-propan-2-ylsulfanylphenyl)propane-1,2-diamine
SMILESCNCC(C)(C)N(C)c1ccc(SC(C)C)cc1
InChIInChI=1S/C15H26N2S/c1-12(2)18-14-9-7-13(8-10-14)17(6)15(3,4)11-16-5/h7-10,12,16H,11H2,1-6H3
InChIKeyDOPSWVAKTFULAT-UHFFFAOYSA-N
XLogP3.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,2-trimethyl-2-N-(4-propan-2-ylsulfanylphenyl)propane-1,2-diamine?
The IUPAC name of 1-N,2-N,2-trimethyl-2-N-(4-propan-2-ylsulfanylphenyl)propane-1,2-diamine (CID 115132596) is 1-N,2-N,2-trimethyl-2-N-(4-propan-2-ylsulfanylphenyl)propane-1,2-diamine.
What is the SMILES notation for 1-N,2-N,2-trimethyl-2-N-(4-propan-2-ylsulfanylphenyl)propane-1,2-diamine?
The canonical SMILES for 1-N,2-N,2-trimethyl-2-N-(4-propan-2-ylsulfanylphenyl)propane-1,2-diamine is CNCC(C)(C)N(C)c1ccc(SC(C)C)cc1.
What is the InChIKey of 1-N,2-N,2-trimethyl-2-N-(4-propan-2-ylsulfanylphenyl)propane-1,2-diamine?
The InChIKey is DOPSWVAKTFULAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-12(2)18-14-9-7-13(8-10-14)17(6)15(3,4)11-16-5/h7-10,12,16H,11H2,1-6H3.
What are the key properties of 1-N,2-N,2-trimethyl-2-N-(4-propan-2-ylsulfanylphenyl)propane-1,2-diamine?
1-N,2-N,2-trimethyl-2-N-(4-propan-2-ylsulfanylphenyl)propane-1,2-diamine has a molecular weight of 266.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,2-trimethyl-2-N-(4-propan-2-ylsulfanylphenyl)propane-1,2-diamine is sourced from PubChem (CID 115132596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).