3-(butylamino)-2-methylpropane-1-sulfonic acid

C8H19NO3S — CID 146216449

IUPAC3-(butylamino)-2-methylpropane-1-sulfonic acid
SMILESCCCCNCC(C)CS(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-3-4-5-9-6-8(2)7-13(10,11)12/h8-9H,3-7H2,1-2H3,(H,10,11,12)
InChIKeyLFGMQMFUKJRITF-UHFFFAOYSA-N
MW209.31 g/mol
LogP0.90
Rot. Bonds7

About 3-(butylamino)-2-methylpropane-1-sulfonic acid

3-(butylamino)-2-methylpropane-1-sulfonic acid (PubChem CID 146216449) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is 3-(butylamino)-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(butylamino)-2-methylpropane-1-sulfonic acid
PubChem CID146216449
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name3-(butylamino)-2-methylpropane-1-sulfonic acid
SMILESCCCCNCC(C)CS(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-3-4-5-9-6-8(2)7-13(10,11)12/h8-9H,3-7H2,1-2H3,(H,10,11,12)
InChIKeyLFGMQMFUKJRITF-UHFFFAOYSA-N
XLogP0.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid
CID 121405439
N,N'-dibutyl-2-methylpropane-1,3-diamine
CID 22075510
3-(heptylamino)-2-methylpropan-1-ol
CID 65031965
sodium;1-(dodecylamino)propane-2-sulfonic acid;hydride
CID 173386884
(2S)-2-methylpentadecane-1-sulfonic acid
CID 121405460
2-(decylamino)ethanesulfonic acid
CID 13089902
1-(pentylamino)propan-2-ol
CID 3016247
(2S)-1-(hexadecylamino)propan-2-ol
CID 96570879
1-(pentylamino)propan-2-ol;hydrate
CID 173220039
N-(2-methyl-3-methylsulfanylpropyl)decan-1-amine
CID 63964733
N-(2-methyl-3-methylsulfanylpropyl)nonan-1-amine
CID 63964508
2-methyl-N-pentylbutane-1,4-diamine
CID 114987341

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-2-methylpropane-1-sulfonic acid?
The IUPAC name of 3-(butylamino)-2-methylpropane-1-sulfonic acid (CID 146216449) is 3-(butylamino)-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 3-(butylamino)-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 3-(butylamino)-2-methylpropane-1-sulfonic acid is CCCCNCC(C)CS(=O)(=O)O.
What is the InChIKey of 3-(butylamino)-2-methylpropane-1-sulfonic acid?
The InChIKey is LFGMQMFUKJRITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-3-4-5-9-6-8(2)7-13(10,11)12/h8-9H,3-7H2,1-2H3,(H,10,11,12).
What are the key properties of 3-(butylamino)-2-methylpropane-1-sulfonic acid?
3-(butylamino)-2-methylpropane-1-sulfonic acid has a molecular weight of 209.31 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 146216449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).