3-[2-(3-methylbutoxy)ethylsulfonyl]butan-1-amine

C11H25NO3S — CID 81193423

IUPAC3-[2-(3-methylbutoxy)ethylsulfonyl]butan-1-amine
SMILESCC(C)CCOCCS(=O)(=O)C(C)CCN
InChIInChI=1S/C11H25NO3S/c1-10(2)5-7-15-8-9-16(13,14)11(3)4-6-12/h10-11H,4-9,12H2,1-3H3
InChIKeyUPBKKLBBIXVZKA-UHFFFAOYSA-N
MW251.39 g/mol
LogP1.20
Rot. Bonds9

About 3-[2-(3-methylbutoxy)ethylsulfonyl]butan-1-amine

3-[2-(3-methylbutoxy)ethylsulfonyl]butan-1-amine (PubChem CID 81193423) has the molecular formula C11H25NO3S and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-[2-(3-methylbutoxy)ethylsulfonyl]butan-1-amine.

Molecular Properties

Compound Name3-[2-(3-methylbutoxy)ethylsulfonyl]butan-1-amine
PubChem CID81193423
Molecular FormulaC11H25NO3S
Molecular Weight251.39 g/mol
Exact Mass251.16
IUPAC Name3-[2-(3-methylbutoxy)ethylsulfonyl]butan-1-amine
SMILESCC(C)CCOCCS(=O)(=O)C(C)CCN
InChIInChI=1S/C11H25NO3S/c1-10(2)5-7-15-8-9-16(13,14)11(3)4-6-12/h10-11H,4-9,12H2,1-3H3
InChIKeyUPBKKLBBIXVZKA-UHFFFAOYSA-N
XLogP1.20
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 51.20
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-(3-methylbutoxy)ethylsulfonyl]butan-1-amine?
The IUPAC name of 3-[2-(3-methylbutoxy)ethylsulfonyl]butan-1-amine (CID 81193423) is 3-[2-(3-methylbutoxy)ethylsulfonyl]butan-1-amine.
What is the SMILES notation for 3-[2-(3-methylbutoxy)ethylsulfonyl]butan-1-amine?
The canonical SMILES for 3-[2-(3-methylbutoxy)ethylsulfonyl]butan-1-amine is CC(C)CCOCCS(=O)(=O)C(C)CCN.
What is the InChIKey of 3-[2-(3-methylbutoxy)ethylsulfonyl]butan-1-amine?
The InChIKey is UPBKKLBBIXVZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NO3S/c1-10(2)5-7-15-8-9-16(13,14)11(3)4-6-12/h10-11H,4-9,12H2,1-3H3.
What are the key properties of 3-[2-(3-methylbutoxy)ethylsulfonyl]butan-1-amine?
3-[2-(3-methylbutoxy)ethylsulfonyl]butan-1-amine has a molecular weight of 251.39 g/mol, XLogP of 1.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutoxy)ethylsulfonyl]butan-1-amine is sourced from PubChem (CID 81193423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).