3-(2-methylsulfonylethoxymethyl)pentan-3-amine

C9H21NO3S — CID 64572497

IUPAC3-(2-methylsulfonylethoxymethyl)pentan-3-amine
SMILESCCC(N)(CC)COCCS(C)(=O)=O
InChIInChI=1S/C9H21NO3S/c1-4-9(10,5-2)8-13-6-7-14(3,11)12/h4-8,10H2,1-3H3
InChIKeyANMWIHOAWCOJJT-UHFFFAOYSA-N
MW223.34 g/mol
LogP0.57
Rot. Bonds7

About 3-(2-methylsulfonylethoxymethyl)pentan-3-amine

3-(2-methylsulfonylethoxymethyl)pentan-3-amine (PubChem CID 64572497) has the molecular formula C9H21NO3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-(2-methylsulfonylethoxymethyl)pentan-3-amine.

Molecular Properties

Compound Name3-(2-methylsulfonylethoxymethyl)pentan-3-amine
PubChem CID64572497
Molecular FormulaC9H21NO3S
Molecular Weight223.34 g/mol
Exact Mass223.12
IUPAC Name3-(2-methylsulfonylethoxymethyl)pentan-3-amine
SMILESCCC(N)(CC)COCCS(C)(=O)=O
InChIInChI=1S/C9H21NO3S/c1-4-9(10,5-2)8-13-6-7-14(3,11)12/h4-8,10H2,1-3H3
InChIKeyANMWIHOAWCOJJT-UHFFFAOYSA-N
XLogP0.57
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(2-methylsulfonylethoxymethyl)pentan-3-amine?
The IUPAC name of 3-(2-methylsulfonylethoxymethyl)pentan-3-amine (CID 64572497) is 3-(2-methylsulfonylethoxymethyl)pentan-3-amine.
What is the SMILES notation for 3-(2-methylsulfonylethoxymethyl)pentan-3-amine?
The canonical SMILES for 3-(2-methylsulfonylethoxymethyl)pentan-3-amine is CCC(N)(CC)COCCS(C)(=O)=O.
What is the InChIKey of 3-(2-methylsulfonylethoxymethyl)pentan-3-amine?
The InChIKey is ANMWIHOAWCOJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S/c1-4-9(10,5-2)8-13-6-7-14(3,11)12/h4-8,10H2,1-3H3.
What are the key properties of 3-(2-methylsulfonylethoxymethyl)pentan-3-amine?
3-(2-methylsulfonylethoxymethyl)pentan-3-amine has a molecular weight of 223.34 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethoxymethyl)pentan-3-amine is sourced from PubChem (CID 64572497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).