5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride

C16H25ClN2O4 — CID 12751815

IUPAC5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCC(C)(C)NCC(O)COc1ccc(O)c2c1CCC(=O)N2.Cl
InChIInChI=1S/C16H24N2O4.ClH/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15;/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21);1H
InChIKeyPIKWYTZOIVAERK-UHFFFAOYSA-N
MW344.84 g/mol
LogP1.83
Rot. Bonds5

About 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride

5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride (PubChem CID 12751815) has the molecular formula C16H25ClN2O4 and a molecular weight of 344.84 g/mol. Its IUPAC name is 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride
PubChem CID12751815
Molecular FormulaC16H25ClN2O4
Molecular Weight344.84 g/mol
Exact Mass344.15
IUPAC Name5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCC(C)(C)NCC(O)COc1ccc(O)c2c1CCC(=O)N2.Cl
InChIInChI=1S/C16H24N2O4.ClH/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15;/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21);1H
InChIKeyPIKWYTZOIVAERK-UHFFFAOYSA-N
XLogP1.83
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride (CID 12751815) is 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride is CC(C)(C)NCC(O)COc1ccc(O)c2c1CCC(=O)N2.Cl.
What is the InChIKey of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The InChIKey is PIKWYTZOIVAERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4.ClH/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15;/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21);1H.
What are the key properties of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 344.84 g/mol, XLogP of 1.83, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 12751815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).