[3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2-methylbenzoate;hydrochloride

C17H20ClNO3 — CID 6603576

IUPAC[3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2-methylbenzoate;hydrochloride
SMILESCNCC(O)c1cccc(OC(=O)c2ccccc2C)c1.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-12-6-3-4-9-15(12)17(20)21-14-8-5-7-13(10-14)16(19)11-18-2;/h3-10,16,18-19H,11H2,1-2H3;1H
InChIKeyQZRYPZYDCWQNGN-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.89
Rot. Bonds5

About [3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2-methylbenzoate;hydrochloride

[3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2-methylbenzoate;hydrochloride (PubChem CID 6603576) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is [3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2-methylbenzoate;hydrochloride.

Molecular Properties

Compound Name[3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2-methylbenzoate;hydrochloride
PubChem CID6603576
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name[3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2-methylbenzoate;hydrochloride
SMILESCNCC(O)c1cccc(OC(=O)c2ccccc2C)c1.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-12-6-3-4-9-15(12)17(20)21-14-8-5-7-13(10-14)16(19)11-18-2;/h3-10,16,18-19H,11H2,1-2H3;1H
InChIKeyQZRYPZYDCWQNGN-UHFFFAOYSA-N
XLogP2.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2-methylbenzoate;hydrochloride?
The IUPAC name of [3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2-methylbenzoate;hydrochloride (CID 6603576) is [3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2-methylbenzoate;hydrochloride.
What is the SMILES notation for [3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2-methylbenzoate;hydrochloride?
The canonical SMILES for [3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2-methylbenzoate;hydrochloride is CNCC(O)c1cccc(OC(=O)c2ccccc2C)c1.Cl.
What is the InChIKey of [3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2-methylbenzoate;hydrochloride?
The InChIKey is QZRYPZYDCWQNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3.ClH/c1-12-6-3-4-9-15(12)17(20)21-14-8-5-7-13(10-14)16(19)11-18-2;/h3-10,16,18-19H,11H2,1-2H3;1H.
What are the key properties of [3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2-methylbenzoate;hydrochloride?
[3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2-methylbenzoate;hydrochloride has a molecular weight of 321.80 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2-methylbenzoate;hydrochloride is sourced from PubChem (CID 6603576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).