4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine

C12H27NO3S — CID 106512953

IUPAC4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine
SMILESCCOCCCCNCCS(=O)(=O)CC(C)C
InChIInChI=1S/C12H27NO3S/c1-4-16-9-6-5-7-13-8-10-17(14,15)11-12(2)3/h12-13H,4-11H2,1-3H3
InChIKeyTXSRKHGADYXPDH-UHFFFAOYSA-N
MW265.42 g/mol
LogP1.46
Rot. Bonds11

About 4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine

4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine (PubChem CID 106512953) has the molecular formula C12H27NO3S and a molecular weight of 265.42 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine
PubChem CID106512953
Molecular FormulaC12H27NO3S
Molecular Weight265.42 g/mol
Exact Mass265.17
IUPAC Name4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine
SMILESCCOCCCCNCCS(=O)(=O)CC(C)C
InChIInChI=1S/C12H27NO3S/c1-4-16-9-6-5-7-13-8-10-17(14,15)11-12(2)3/h12-13H,4-11H2,1-3H3
InChIKeyTXSRKHGADYXPDH-UHFFFAOYSA-N
XLogP1.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 51.46
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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Related Compounds

N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine
CID 106512908
2-ethoxy-N-[2-(2-methylbutylsulfonyl)ethyl]ethanamine
CID 107757643
N-[2-(cyclopentylmethylsulfonyl)ethyl]-4-ethoxybutan-1-amine
CID 106513528
2-ethoxy-N-[2-(3-methylbutylsulfonyl)ethyl]ethanamine
CID 107757860
3-ethoxy-N-[2-(2-methoxyethylsulfonyl)ethyl]propan-1-amine
CID 106513266
N-(2-ethylsulfonylethyl)-4-propan-2-yloxybutan-1-amine
CID 106010216
N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine
CID 106512902
4-ethoxy-N-(2-methylpropyl)butan-1-amine
CID 60957098
4-ethoxy-N-(2-ethoxyethyl)butan-1-amine
CID 62565193
4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine
CID 62576535
4-(3-ethoxypropylamino)butyl hydrogen sulfate
CID 153323851
6-(3-ethoxypropylamino)hexane-1-sulfonic acid
CID 151406312

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine?
The IUPAC name of 4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine (CID 106512953) is 4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine.
What is the SMILES notation for 4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine?
The canonical SMILES for 4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine is CCOCCCCNCCS(=O)(=O)CC(C)C.
What is the InChIKey of 4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine?
The InChIKey is TXSRKHGADYXPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3S/c1-4-16-9-6-5-7-13-8-10-17(14,15)11-12(2)3/h12-13H,4-11H2,1-3H3.
What are the key properties of 4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine?
4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine has a molecular weight of 265.42 g/mol, XLogP of 1.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine is sourced from PubChem (CID 106512953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).