N-(2-butylsulfonylethyl)-4-methylpentan-1-amine

C12H27NO2S — CID 106512538

IUPACN-(2-butylsulfonylethyl)-4-methylpentan-1-amine
SMILESCCCCS(=O)(=O)CCNCCCC(C)C
InChIInChI=1S/C12H27NO2S/c1-4-5-10-16(14,15)11-9-13-8-6-7-12(2)3/h12-13H,4-11H2,1-3H3
InChIKeyPPLCOCXLCIQHEE-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.23
Rot. Bonds10

About N-(2-butylsulfonylethyl)-4-methylpentan-1-amine

N-(2-butylsulfonylethyl)-4-methylpentan-1-amine (PubChem CID 106512538) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is N-(2-butylsulfonylethyl)-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-(2-butylsulfonylethyl)-4-methylpentan-1-amine
PubChem CID106512538
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC NameN-(2-butylsulfonylethyl)-4-methylpentan-1-amine
SMILESCCCCS(=O)(=O)CCNCCCC(C)C
InChIInChI=1S/C12H27NO2S/c1-4-5-10-16(14,15)11-9-13-8-6-7-12(2)3/h12-13H,4-11H2,1-3H3
InChIKeyPPLCOCXLCIQHEE-UHFFFAOYSA-N
XLogP2.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.23
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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Related Compounds

N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine
CID 106512908
N-(4-methylpentyl)tetradecan-1-amine
CID 143841581
4-chloro-N-(2-ethylsulfonylethyl)pentan-1-amine
CID 106121689
N-(6-methylheptyl)octadecan-1-amine
CID 162253708
N-hexadecyl-18-methylnonadecan-1-amine
CID 158287107
(2S)-2-amino-3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide
CID 142191738
2-ethoxy-N-[2-(3-methylbutylsulfonyl)ethyl]ethanamine
CID 107757860
4-butylsulfonyl-N-methylbutan-1-amine
CID 106512531
N-(2-methylpropyl)-5-propylsulfonylpentan-1-amine
CID 106732243
N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine
CID 113230159
N-[2-(3-methylbutan-2-ylsulfonyl)ethyl]butan-1-amine
CID 107757362
2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate
CID 88680588

Frequently Asked Questions

What is the IUPAC name of N-(2-butylsulfonylethyl)-4-methylpentan-1-amine?
The IUPAC name of N-(2-butylsulfonylethyl)-4-methylpentan-1-amine (CID 106512538) is N-(2-butylsulfonylethyl)-4-methylpentan-1-amine.
What is the SMILES notation for N-(2-butylsulfonylethyl)-4-methylpentan-1-amine?
The canonical SMILES for N-(2-butylsulfonylethyl)-4-methylpentan-1-amine is CCCCS(=O)(=O)CCNCCCC(C)C.
What is the InChIKey of N-(2-butylsulfonylethyl)-4-methylpentan-1-amine?
The InChIKey is PPLCOCXLCIQHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-4-5-10-16(14,15)11-9-13-8-6-7-12(2)3/h12-13H,4-11H2,1-3H3.
What are the key properties of N-(2-butylsulfonylethyl)-4-methylpentan-1-amine?
N-(2-butylsulfonylethyl)-4-methylpentan-1-amine has a molecular weight of 249.42 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butylsulfonylethyl)-4-methylpentan-1-amine is sourced from PubChem (CID 106512538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).