2,2-dimethyl-5-methylsulfonyl-N-propylpentan-1-amine

C11H25NO2S — CID 63196022

IUPAC2,2-dimethyl-5-methylsulfonyl-N-propylpentan-1-amine
SMILESCCCNCC(C)(C)CCCS(C)(=O)=O
InChIInChI=1S/C11H25NO2S/c1-5-8-12-10-11(2,3)7-6-9-15(4,13)14/h12H,5-10H2,1-4H3
InChIKeyGMFLDENYDREPKN-UHFFFAOYSA-N
MW235.39 g/mol
LogP1.84
Rot. Bonds8

About 2,2-dimethyl-5-methylsulfonyl-N-propylpentan-1-amine

2,2-dimethyl-5-methylsulfonyl-N-propylpentan-1-amine (PubChem CID 63196022) has the molecular formula C11H25NO2S and a molecular weight of 235.39 g/mol. Its IUPAC name is 2,2-dimethyl-5-methylsulfonyl-N-propylpentan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-5-methylsulfonyl-N-propylpentan-1-amine
PubChem CID63196022
Molecular FormulaC11H25NO2S
Molecular Weight235.39 g/mol
Exact Mass235.16
IUPAC Name2,2-dimethyl-5-methylsulfonyl-N-propylpentan-1-amine
SMILESCCCNCC(C)(C)CCCS(C)(=O)=O
InChIInChI=1S/C11H25NO2S/c1-5-8-12-10-11(2,3)7-6-9-15(4,13)14/h12H,5-10H2,1-4H3
InChIKeyGMFLDENYDREPKN-UHFFFAOYSA-N
XLogP1.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-methylsulfonyl-N-propylpentan-1-amine?
The IUPAC name of 2,2-dimethyl-5-methylsulfonyl-N-propylpentan-1-amine (CID 63196022) is 2,2-dimethyl-5-methylsulfonyl-N-propylpentan-1-amine.
What is the SMILES notation for 2,2-dimethyl-5-methylsulfonyl-N-propylpentan-1-amine?
The canonical SMILES for 2,2-dimethyl-5-methylsulfonyl-N-propylpentan-1-amine is CCCNCC(C)(C)CCCS(C)(=O)=O.
What is the InChIKey of 2,2-dimethyl-5-methylsulfonyl-N-propylpentan-1-amine?
The InChIKey is GMFLDENYDREPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NO2S/c1-5-8-12-10-11(2,3)7-6-9-15(4,13)14/h12H,5-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-5-methylsulfonyl-N-propylpentan-1-amine?
2,2-dimethyl-5-methylsulfonyl-N-propylpentan-1-amine has a molecular weight of 235.39 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-methylsulfonyl-N-propylpentan-1-amine is sourced from PubChem (CID 63196022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).