2-N-methyl-2-N-(4-methylcyclohexyl)-4-methylsulfanylbutane-1,2-diamine

C13H28N2S — CID 61439507

IUPAC2-N-methyl-2-N-(4-methylcyclohexyl)-4-methylsulfanylbutane-1,2-diamine
SMILESCSCCC(CN)N(C)C1CCC(C)CC1
InChIInChI=1S/C13H28N2S/c1-11-4-6-12(7-5-11)15(2)13(10-14)8-9-16-3/h11-13H,4-10,14H2,1-3H3
InChIKeySMGJIJJIXQPPHQ-UHFFFAOYSA-N
MW244.45 g/mol
LogP2.58
Rot. Bonds6

About 2-N-methyl-2-N-(4-methylcyclohexyl)-4-methylsulfanylbutane-1,2-diamine

2-N-methyl-2-N-(4-methylcyclohexyl)-4-methylsulfanylbutane-1,2-diamine (PubChem CID 61439507) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is 2-N-methyl-2-N-(4-methylcyclohexyl)-4-methylsulfanylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(4-methylcyclohexyl)-4-methylsulfanylbutane-1,2-diamine
PubChem CID61439507
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name2-N-methyl-2-N-(4-methylcyclohexyl)-4-methylsulfanylbutane-1,2-diamine
SMILESCSCCC(CN)N(C)C1CCC(C)CC1
InChIInChI=1S/C13H28N2S/c1-11-4-6-12(7-5-11)15(2)13(10-14)8-9-16-3/h11-13H,4-10,14H2,1-3H3
InChIKeySMGJIJJIXQPPHQ-UHFFFAOYSA-N
XLogP2.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(4-methylcyclohexyl)-4-methylsulfanylbutane-1,2-diamine?
The IUPAC name of 2-N-methyl-2-N-(4-methylcyclohexyl)-4-methylsulfanylbutane-1,2-diamine (CID 61439507) is 2-N-methyl-2-N-(4-methylcyclohexyl)-4-methylsulfanylbutane-1,2-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(4-methylcyclohexyl)-4-methylsulfanylbutane-1,2-diamine?
The canonical SMILES for 2-N-methyl-2-N-(4-methylcyclohexyl)-4-methylsulfanylbutane-1,2-diamine is CSCCC(CN)N(C)C1CCC(C)CC1.
What is the InChIKey of 2-N-methyl-2-N-(4-methylcyclohexyl)-4-methylsulfanylbutane-1,2-diamine?
The InChIKey is SMGJIJJIXQPPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-11-4-6-12(7-5-11)15(2)13(10-14)8-9-16-3/h11-13H,4-10,14H2,1-3H3.
What are the key properties of 2-N-methyl-2-N-(4-methylcyclohexyl)-4-methylsulfanylbutane-1,2-diamine?
2-N-methyl-2-N-(4-methylcyclohexyl)-4-methylsulfanylbutane-1,2-diamine has a molecular weight of 244.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(4-methylcyclohexyl)-4-methylsulfanylbutane-1,2-diamine is sourced from PubChem (CID 61439507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).