1-[2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride

C17H24BrClN2O4 — CID 13071630

IUPAC1-[2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCc1onc(COc2ccccc2OCC(O)CNC(C)C)c1Br.Cl
InChIInChI=1S/C17H23BrN2O4.ClH/c1-11(2)19-8-13(21)9-22-15-6-4-5-7-16(15)23-10-14-17(18)12(3)24-20-14;/h4-7,11,13,19,21H,8-10H2,1-3H3;1H
InChIKeyVWGZLSUPEDWWHQ-UHFFFAOYSA-N
MW435.75 g/mol
LogP3.48
Rot. Bonds9

About 1-[2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride

1-[2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride (PubChem CID 13071630) has the molecular formula C17H24BrClN2O4 and a molecular weight of 435.75 g/mol. Its IUPAC name is 1-[2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
PubChem CID13071630
Molecular FormulaC17H24BrClN2O4
Molecular Weight435.75 g/mol
Exact Mass434.06
IUPAC Name1-[2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCc1onc(COc2ccccc2OCC(O)CNC(C)C)c1Br.Cl
InChIInChI=1S/C17H23BrN2O4.ClH/c1-11(2)19-8-13(21)9-22-15-6-4-5-7-16(15)23-10-14-17(18)12(3)24-20-14;/h4-7,11,13,19,21H,8-10H2,1-3H3;1H
InChIKeyVWGZLSUPEDWWHQ-UHFFFAOYSA-N
XLogP3.48
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.75
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-Bromo-5-methyl-1,2-oxazol-3-yl)methoxy]phenol
CID 653289
2-Propanol, 3-(isopropylamino)-1-(o-((3-methyl-5-isoxazolyl)methoxy)phenoxy)-, hydrochloride
CID 3021680
2-Propanol, 3-(isopropylamino)-1-(o-((5-methyl-3-isoxazolyl)methoxy)phenoxy)-, hydrochloride
CID 3021682
2-Propanol, 3-(tert-butylamino)-1-(o-((5-methyl-3-isoxazolyl)methoxy)phenoxy)-, hydrochloride
CID 3021684
2-Propanol, 1-(o-((4-chloro-3-methyl-5-isoxazolyl)methoxy)phenoxy)-3-(isopropylamino)-, hydrochloride
CID 3086311
2-Propanol, 1-(o-((4-bromo-3-methyl-5-isoxazolyl)methoxy)phenoxy)-3-(isopropylamino)-, hydrochloride
CID 13071622
2-Propanol, 1-(2-((4-chloro-3-methyl-5-isoxazolyl)methoxy)phenoxy)-3-((1-methylpropyl)amino)-, monohydrochloride
CID 13071623
2-Propanol, 1-(o-((4-chloro-5-methyl-3-isoxazolyl)methoxy)phenoxy)-3-(isopropylamino)-, hydrochloride
CID 13071628
2-Propanol, 3-(tert-butylamino)-1-(o-((4-chloro-3-methyl-5-isoxazolyl)methoxy)phenoxy)-, hydrochloride
CID 13228145
1-(cyclopropylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
CID 13015335
1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride
CID 45259823
1-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 45259841

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride (CID 13071630) is 1-[2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride is Cc1onc(COc2ccccc2OCC(O)CNC(C)C)c1Br.Cl.
What is the InChIKey of 1-[2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The InChIKey is VWGZLSUPEDWWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O4.ClH/c1-11(2)19-8-13(21)9-22-15-6-4-5-7-16(15)23-10-14-17(18)12(3)24-20-14;/h4-7,11,13,19,21H,8-10H2,1-3H3;1H.
What are the key properties of 1-[2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
1-[2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride has a molecular weight of 435.75 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)methoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 13071630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).