1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one

C15H21NO3 — CID 51566532

IUPAC1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one
SMILESC=CCNC[C@H](O)COc1ccc(C(=O)CC)cc1
InChIInChI=1S/C15H21NO3/c1-3-9-16-10-13(17)11-19-14-7-5-12(6-8-14)15(18)4-2/h3,5-8,13,16-17H,1,4,9-11H2,2H3/t13-/m0/s1
InChIKeyFQJQFPWFPBALIP-ZDUSSCGKSA-N
MW263.34 g/mol
LogP1.79
Rot. Bonds9

About 1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one

1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one (PubChem CID 51566532) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one
PubChem CID51566532
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one
SMILESC=CCNC[C@H](O)COc1ccc(C(=O)CC)cc1
InChIInChI=1S/C15H21NO3/c1-3-9-16-10-13(17)11-19-14-7-5-12(6-8-14)15(18)4-2/h3,5-8,13,16-17H,1,4,9-11H2,2H3/t13-/m0/s1
InChIKeyFQJQFPWFPBALIP-ZDUSSCGKSA-N
XLogP1.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(cyclopropylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 138958786
1-[4-[(2R)-3-(cycloheptylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 2102296
1-(prop-2-enylamino)-3-pyrimidin-2-yloxypropan-2-ol
CID 70545011
methyl 2-methyl-3-(4-propanoylphenoxy)propanoate
CID 43537743
1-[4-[2-hydroxy-3-[N-(2-hydroxyethyl)anilino]propoxy]phenyl]propan-1-one;hydrochloride
CID 138959431
1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone
CID 31263188
1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]propan-1-one
CID 977024
[(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium
CID 2144762
1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one
CID 2144752
1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-methoxyethanone
CID 125358144
1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-methoxyethanone
CID 125358145
1-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 51566506

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one (CID 51566532) is 1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one is C=CCNC[C@H](O)COc1ccc(C(=O)CC)cc1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one?
The InChIKey is FQJQFPWFPBALIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-9-16-10-13(17)11-19-14-7-5-12(6-8-14)15(18)4-2/h3,5-8,13,16-17H,1,4,9-11H2,2H3/t13-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one?
1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one has a molecular weight of 263.34 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one is sourced from PubChem (CID 51566532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).