4-[2-[methyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride

C12H20ClNO2 — CID 3044544

IUPAC4-[2-[methyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
SMILESCCCN(C)CCc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C12H19NO2.ClH/c1-3-7-13(2)8-6-10-4-5-11(14)12(15)9-10;/h4-5,9,14-15H,3,6-8H2,1-2H3;1H
InChIKeyMPVUFUFXYNWPBO-UHFFFAOYSA-N
MW245.75 g/mol
LogP2.40
Rot. Bonds5

About 4-[2-[methyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride

4-[2-[methyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride (PubChem CID 3044544) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is 4-[2-[methyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-[2-[methyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
PubChem CID3044544
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name4-[2-[methyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
SMILESCCCN(C)CCc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C12H19NO2.ClH/c1-3-7-13(2)8-6-10-4-5-11(14)12(15)9-10;/h4-5,9,14-15H,3,6-8H2,1-2H3;1H
InChIKeyMPVUFUFXYNWPBO-UHFFFAOYSA-N
XLogP2.40
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-[2-[methyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride (CID 3044544) is 4-[2-[methyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-[2-[methyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-[2-[methyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride is CCCN(C)CCc1ccc(O)c(O)c1.Cl.
What is the InChIKey of 4-[2-[methyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The InChIKey is MPVUFUFXYNWPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2.ClH/c1-3-7-13(2)8-6-10-4-5-11(14)12(15)9-10;/h4-5,9,14-15H,3,6-8H2,1-2H3;1H.
What are the key properties of 4-[2-[methyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
4-[2-[methyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride has a molecular weight of 245.75 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 3044544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).