4,5-dimethyl-1-methylsulfonylheptan-4-amine

C10H23NO2S — CID 63192481

IUPAC4,5-dimethyl-1-methylsulfonylheptan-4-amine
SMILESCCC(C)C(C)(N)CCCS(C)(=O)=O
InChIInChI=1S/C10H23NO2S/c1-5-9(2)10(3,11)7-6-8-14(4,12)13/h9H,5-8,11H2,1-4H3
InChIKeyICSLWFODCYVZLR-UHFFFAOYSA-N
MW221.37 g/mol
LogP1.57
Rot. Bonds6

About 4,5-dimethyl-1-methylsulfonylheptan-4-amine

4,5-dimethyl-1-methylsulfonylheptan-4-amine (PubChem CID 63192481) has the molecular formula C10H23NO2S and a molecular weight of 221.37 g/mol. Its IUPAC name is 4,5-dimethyl-1-methylsulfonylheptan-4-amine.

Molecular Properties

Compound Name4,5-dimethyl-1-methylsulfonylheptan-4-amine
PubChem CID63192481
Molecular FormulaC10H23NO2S
Molecular Weight221.37 g/mol
Exact Mass221.14
IUPAC Name4,5-dimethyl-1-methylsulfonylheptan-4-amine
SMILESCCC(C)C(C)(N)CCCS(C)(=O)=O
InChIInChI=1S/C10H23NO2S/c1-5-9(2)10(3,11)7-6-8-14(4,12)13/h9H,5-8,11H2,1-4H3
InChIKeyICSLWFODCYVZLR-UHFFFAOYSA-N
XLogP1.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-methylsulfonylheptan-4-amine?
The IUPAC name of 4,5-dimethyl-1-methylsulfonylheptan-4-amine (CID 63192481) is 4,5-dimethyl-1-methylsulfonylheptan-4-amine.
What is the SMILES notation for 4,5-dimethyl-1-methylsulfonylheptan-4-amine?
The canonical SMILES for 4,5-dimethyl-1-methylsulfonylheptan-4-amine is CCC(C)C(C)(N)CCCS(C)(=O)=O.
What is the InChIKey of 4,5-dimethyl-1-methylsulfonylheptan-4-amine?
The InChIKey is ICSLWFODCYVZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO2S/c1-5-9(2)10(3,11)7-6-8-14(4,12)13/h9H,5-8,11H2,1-4H3.
What are the key properties of 4,5-dimethyl-1-methylsulfonylheptan-4-amine?
4,5-dimethyl-1-methylsulfonylheptan-4-amine has a molecular weight of 221.37 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-methylsulfonylheptan-4-amine is sourced from PubChem (CID 63192481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).