3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid

C13H21NO6S — CID 11244091

IUPAC3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid
SMILESCOc1cc(CNCCCS(=O)(=O)O)cc(OC)c1OC
InChIInChI=1S/C13H21NO6S/c1-18-11-7-10(8-12(19-2)13(11)20-3)9-14-5-4-6-21(15,16)17/h7-8,14H,4-6,9H2,1-3H3,(H,15,16,17)
InChIKeyXRVODYMKWSKHAI-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.08
Rot. Bonds9

About 3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid

3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid (PubChem CID 11244091) has the molecular formula C13H21NO6S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid
PubChem CID11244091
Molecular FormulaC13H21NO6S
Molecular Weight319.38 g/mol
Exact Mass319.11
IUPAC Name3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid
SMILESCOc1cc(CNCCCS(=O)(=O)O)cc(OC)c1OC
InChIInChI=1S/C13H21NO6S/c1-18-11-7-10(8-12(19-2)13(11)20-3)9-14-5-4-6-21(15,16)17/h7-8,14H,4-6,9H2,1-3H3,(H,15,16,17)
InChIKeyXRVODYMKWSKHAI-UHFFFAOYSA-N
XLogP1.08
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methyl-N-[5-[(3,4,5-trimethoxyphenyl)methylamino]pentyl]propane-2-sulfonamide
CID 70938746
N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide
CID 102675085
2-[3-[(3,4,5-trimethoxyphenyl)methylamino]propylamino]ethanol
CID 17214225
N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine
CID 60889130
N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17293493
2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl acetate
CID 11099240
3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine
CID 115639480
N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4719130
(E)-N-[(3,4,5-trimethoxyphenyl)methyl]pent-3-en-1-amine
CID 115629149
1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721294
2-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethoxy]ethanol
CID 17155563
3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid
CID 10711213

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid (CID 11244091) is 3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid is COc1cc(CNCCCS(=O)(=O)O)cc(OC)c1OC.
What is the InChIKey of 3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid?
The InChIKey is XRVODYMKWSKHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6S/c1-18-11-7-10(8-12(19-2)13(11)20-3)9-14-5-4-6-21(15,16)17/h7-8,14H,4-6,9H2,1-3H3,(H,15,16,17).
What are the key properties of 3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid?
3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid has a molecular weight of 319.38 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid is sourced from PubChem (CID 11244091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).