1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;hydrochloride

C11H16ClNO3 — CID 2830496

IUPAC1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;hydrochloride
SMILESCC(C)NCC(=O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C11H15NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,12-14H,6H2,1-2H3;1H
InChIKeyIUNGEEAXDFWWSQ-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.70
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;hydrochloride

1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;hydrochloride (PubChem CID 2830496) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;hydrochloride
PubChem CID2830496
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;hydrochloride
SMILESCC(C)NCC(=O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C11H15NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,12-14H,6H2,1-2H3;1H
InChIKeyIUNGEEAXDFWWSQ-UHFFFAOYSA-N
XLogP1.70
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;hydrochloride?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;hydrochloride (CID 2830496) is 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;hydrochloride?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;hydrochloride is CC(C)NCC(=O)c1ccc(O)c(O)c1.Cl.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;hydrochloride?
The InChIKey is IUNGEEAXDFWWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,12-14H,6H2,1-2H3;1H.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;hydrochloride?
1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;hydrochloride has a molecular weight of 245.71 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;hydrochloride is sourced from PubChem (CID 2830496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).