8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride

C16H23ClN2O3 — CID 656601

IUPAC8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride
SMILESCCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);1H
InChIKeyAEQDBKHAAWUCMT-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.47
Rot. Bonds5

About 8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride

8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride (PubChem CID 656601) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride
PubChem CID656601
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride
SMILESCCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);1H
InChIKeyAEQDBKHAAWUCMT-UHFFFAOYSA-N
XLogP2.47
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride (CID 656601) is 8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride is CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl.
What is the InChIKey of 8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride?
The InChIKey is AEQDBKHAAWUCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);1H.
What are the key properties of 8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride?
8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 2.47, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 656601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).