[2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate

C10H15NO5S — CID 131846565

IUPAC[2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate
SMILESCNC(C)Cc1ccc(OS(=O)(=O)O)c(O)c1
InChIInChI=1S/C10H15NO5S/c1-7(11-2)5-8-3-4-10(9(12)6-8)16-17(13,14)15/h3-4,6-7,11-12H,5H2,1-2H3,(H,13,14,15)
InChIKeyXNMDQPRCBHALBJ-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.72
Rot. Bonds5

About [2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate

[2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate (PubChem CID 131846565) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is [2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate
PubChem CID131846565
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name[2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate
SMILESCNC(C)Cc1ccc(OS(=O)(=O)O)c(O)c1
InChIInChI=1S/C10H15NO5S/c1-7(11-2)5-8-3-4-10(9(12)6-8)16-17(13,14)15/h3-4,6-7,11-12H,5H2,1-2H3,(H,13,14,15)
InChIKeyXNMDQPRCBHALBJ-UHFFFAOYSA-N
XLogP0.72
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid
CID 76968318
[2-hydroxy-4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenyl] hydrogen sulfate
CID 53471836
(2-hydroxy-4-methylphenyl) hydrogen sulfate
CID 54104170
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 78318982
1-(4-methoxy-3-methylphenyl)-N-methylpropan-2-amine;hydrobromide
CID 21150467
2-methoxy-5-[2-(methylamino)propyl]aniline
CID 82257468
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate
CID 22833570
[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
CID 154731599
4-[(2S)-2-(methylamino)propyl]benzenesulfonyl chloride
CID 163626760
1-(3-ethenyl-4-methoxyphenyl)-N-methylpropan-2-amine
CID 168924254
1-(4-fluoro-3-methoxyphenyl)-N-methylpropan-2-amine
CID 69036284
[2-(2-aminopropyl)phenyl] hydrogen sulfate
CID 67113989

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate?
The IUPAC name of [2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate (CID 131846565) is [2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate.
What is the SMILES notation for [2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate?
The canonical SMILES for [2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate is CNC(C)Cc1ccc(OS(=O)(=O)O)c(O)c1.
What is the InChIKey of [2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate?
The InChIKey is XNMDQPRCBHALBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-7(11-2)5-8-3-4-10(9(12)6-8)16-17(13,14)15/h3-4,6-7,11-12H,5H2,1-2H3,(H,13,14,15).
What are the key properties of [2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate?
[2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate has a molecular weight of 261.30 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 131846565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).