1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride

C16H24ClNO4 — CID 122714551

IUPAC1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(OCC(O)CNC2CCOCC2)cc1.Cl
InChIInChI=1S/C16H23NO4.ClH/c1-12(18)13-2-4-16(5-3-13)21-11-15(19)10-17-14-6-8-20-9-7-14;/h2-5,14-15,17,19H,6-11H2,1H3;1H
InChIKeyXSMRPPLLGOUWCH-UHFFFAOYSA-N
MW329.82 g/mol
LogP1.82
Rot. Bonds7

About 1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride

1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride (PubChem CID 122714551) has the molecular formula C16H24ClNO4 and a molecular weight of 329.82 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride
PubChem CID122714551
Molecular FormulaC16H24ClNO4
Molecular Weight329.82 g/mol
Exact Mass329.14
IUPAC Name1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(OCC(O)CNC2CCOCC2)cc1.Cl
InChIInChI=1S/C16H23NO4.ClH/c1-12(18)13-2-4-16(5-3-13)21-11-15(19)10-17-14-6-8-20-9-7-14;/h2-5,14-15,17,19H,6-11H2,1H3;1H
InChIKeyXSMRPPLLGOUWCH-UHFFFAOYSA-N
XLogP1.82
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
CID 2966544
1-(4-methylphenoxy)-3-(oxan-4-ylamino)propan-2-ol;hydrochloride
CID 122714533
(2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 93386645
1-(oxan-4-ylamino)-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
CID 122714549
1-[4-[3-(cyclopropylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 138958786
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
1-[4-[(2R)-3-(cycloheptylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 2102296
1-[2-(4-bromophenoxy)ethoxy]-3-(oxan-4-ylamino)propan-2-ol
CID 122714573
1-(3-chlorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 54937624
1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone
CID 40730913
1-(cyclopentylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 18838017
1-(4-bromophenoxy)-3-(cyclobutylamino)propan-2-ol
CID 55066785

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride (CID 122714551) is 1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride is CC(=O)c1ccc(OCC(O)CNC2CCOCC2)cc1.Cl.
What is the InChIKey of 1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride?
The InChIKey is XSMRPPLLGOUWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4.ClH/c1-12(18)13-2-4-16(5-3-13)21-11-15(19)10-17-14-6-8-20-9-7-14;/h2-5,14-15,17,19H,6-11H2,1H3;1H.
What are the key properties of 1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride?
1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride has a molecular weight of 329.82 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 122714551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).