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

C10H15NO4S — CID 3082701

IUPAC[4-[2-(methylamino)propyl]phenyl] hydrogen sulfate
SMILESCNC(C)Cc1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C10H15NO4S/c1-8(11-2)7-9-3-5-10(6-4-9)15-16(12,13)14/h3-6,8,11H,7H2,1-2H3,(H,12,13,14)
InChIKeyINDPFEUVIBZCGR-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.02
Rot. Bonds5

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

[4-[2-(methylamino)propyl]phenyl] hydrogen sulfate (PubChem CID 3082701) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is [4-[2-(methylamino)propyl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[2-(methylamino)propyl]phenyl] hydrogen sulfate
PubChem CID3082701
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name[4-[2-(methylamino)propyl]phenyl] hydrogen sulfate
SMILESCNC(C)Cc1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C10H15NO4S/c1-8(11-2)7-9-3-5-10(6-4-9)15-16(12,13)14/h3-6,8,11H,7H2,1-2H3,(H,12,13,14)
InChIKeyINDPFEUVIBZCGR-UHFFFAOYSA-N
XLogP1.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(methylamino)propyl]phenyl] hydrogen sulfate?
The IUPAC name of [4-[2-(methylamino)propyl]phenyl] hydrogen sulfate (CID 3082701) is [4-[2-(methylamino)propyl]phenyl] hydrogen sulfate.
What is the SMILES notation for [4-[2-(methylamino)propyl]phenyl] hydrogen sulfate?
The canonical SMILES for [4-[2-(methylamino)propyl]phenyl] hydrogen sulfate is CNC(C)Cc1ccc(OS(=O)(=O)O)cc1.
What is the InChIKey of [4-[2-(methylamino)propyl]phenyl] hydrogen sulfate?
The InChIKey is INDPFEUVIBZCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-8(11-2)7-9-3-5-10(6-4-9)15-16(12,13)14/h3-6,8,11H,7H2,1-2H3,(H,12,13,14).
What are the key properties of [4-[2-(methylamino)propyl]phenyl] hydrogen sulfate?
[4-[2-(methylamino)propyl]phenyl] hydrogen sulfate has a molecular weight of 245.30 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(methylamino)propyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 3082701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).