5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride

C16H23ClN2O3 — CID 3041045

IUPAC5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride
SMILESCC(C)(C)NCC(O)COc1cccc2[nH]c(=O)ccc12.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h4-8,11,17,19H,9-10H2,1-3H3,(H,18,20);1H
InChIKeyAQKPYMCBUMYZNK-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.08
Rot. Bonds5

About 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride

5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride (PubChem CID 3041045) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride
PubChem CID3041045
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride
SMILESCC(C)(C)NCC(O)COc1cccc2[nH]c(=O)ccc12.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h4-8,11,17,19H,9-10H2,1-3H3,(H,18,20);1H
InChIKeyAQKPYMCBUMYZNK-UHFFFAOYSA-N
XLogP2.08
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride (CID 3041045) is 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride is CC(C)(C)NCC(O)COc1cccc2[nH]c(=O)ccc12.Cl.
What is the InChIKey of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride?
The InChIKey is AQKPYMCBUMYZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h4-8,11,17,19H,9-10H2,1-3H3,(H,18,20);1H.
What are the key properties of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride?
5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 3041045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).