1-N,4-N-dimethyl-4-N-(1-methylsulfanylbutan-2-yl)cyclohexane-1,4-diamine

C13H28N2S — CID 114763561

IUPAC1-N,4-N-dimethyl-4-N-(1-methylsulfanylbutan-2-yl)cyclohexane-1,4-diamine
SMILESCCC(CSC)N(C)C1CCC(NC)CC1
InChIInChI=1S/C13H28N2S/c1-5-12(10-16-4)15(3)13-8-6-11(14-2)7-9-13/h11-14H,5-10H2,1-4H3
InChIKeyHQBVITDJOBBMRS-UHFFFAOYSA-N
MW244.45 g/mol
LogP2.59
Rot. Bonds6

About 1-N,4-N-dimethyl-4-N-(1-methylsulfanylbutan-2-yl)cyclohexane-1,4-diamine

1-N,4-N-dimethyl-4-N-(1-methylsulfanylbutan-2-yl)cyclohexane-1,4-diamine (PubChem CID 114763561) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is 1-N,4-N-dimethyl-4-N-(1-methylsulfanylbutan-2-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-dimethyl-4-N-(1-methylsulfanylbutan-2-yl)cyclohexane-1,4-diamine
PubChem CID114763561
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name1-N,4-N-dimethyl-4-N-(1-methylsulfanylbutan-2-yl)cyclohexane-1,4-diamine
SMILESCCC(CSC)N(C)C1CCC(NC)CC1
InChIInChI=1S/C13H28N2S/c1-5-12(10-16-4)15(3)13-8-6-11(14-2)7-9-13/h11-14H,5-10H2,1-4H3
InChIKeyHQBVITDJOBBMRS-UHFFFAOYSA-N
XLogP2.59
TPSA15.27 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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-dimethyl-4-N-(1-methylsulfanylbutan-2-yl)cyclohexane-1,4-diamine?
The IUPAC name of 1-N,4-N-dimethyl-4-N-(1-methylsulfanylbutan-2-yl)cyclohexane-1,4-diamine (CID 114763561) is 1-N,4-N-dimethyl-4-N-(1-methylsulfanylbutan-2-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N,4-N-dimethyl-4-N-(1-methylsulfanylbutan-2-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N,4-N-dimethyl-4-N-(1-methylsulfanylbutan-2-yl)cyclohexane-1,4-diamine is CCC(CSC)N(C)C1CCC(NC)CC1.
What is the InChIKey of 1-N,4-N-dimethyl-4-N-(1-methylsulfanylbutan-2-yl)cyclohexane-1,4-diamine?
The InChIKey is HQBVITDJOBBMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-5-12(10-16-4)15(3)13-8-6-11(14-2)7-9-13/h11-14H,5-10H2,1-4H3.
What are the key properties of 1-N,4-N-dimethyl-4-N-(1-methylsulfanylbutan-2-yl)cyclohexane-1,4-diamine?
1-N,4-N-dimethyl-4-N-(1-methylsulfanylbutan-2-yl)cyclohexane-1,4-diamine has a molecular weight of 244.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-dimethyl-4-N-(1-methylsulfanylbutan-2-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 114763561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).