1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one;hydrate;hydrochloride

C17H22ClNO4 — CID 3031074

IUPAC1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one;hydrate;hydrochloride
SMILESCC(NCCc1ccc(O)cc1)C(=O)c1ccc(O)cc1.Cl.O
InChIInChI=1S/C17H19NO3.ClH.H2O/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;;/h2-9,12,18-20H,10-11H2,1H3;1H;1H2
InChIKeyLSLZXBGIPIWRRC-UHFFFAOYSA-N
MW339.82 g/mol
LogP2.10
Rot. Bonds6

About 1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one;hydrate;hydrochloride

1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one;hydrate;hydrochloride (PubChem CID 3031074) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one;hydrate;hydrochloride.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one;hydrate;hydrochloride
PubChem CID3031074
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one;hydrate;hydrochloride
SMILESCC(NCCc1ccc(O)cc1)C(=O)c1ccc(O)cc1.Cl.O
InChIInChI=1S/C17H19NO3.ClH.H2O/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;;/h2-9,12,18-20H,10-11H2,1H3;1H;1H2
InChIKeyLSLZXBGIPIWRRC-UHFFFAOYSA-N
XLogP2.10
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-hydroxyphenyl)-2-(2-phenylethylamino)propan-1-one
CID 69303201
1-(4-aminophenyl)-2-[2-(4-fluorophenyl)ethylamino]propan-1-one
CID 82258109
(2S)-2-[3-(4-hydroxyphenyl)propylamino]propanamide
CID 156702322
N-[2-(4-hydroxyphenyl)ethyl]-2,3-dimethylbutanamide
CID 20759703
1-(4-ethylphenyl)-2-(2-methoxyethylamino)propan-1-one
CID 82100246
2-[2-(cyclohexen-1-yl)ethylamino]-1-(4-ethylphenyl)propan-1-one
CID 82100261
4-[2-(3-methylpentan-2-ylamino)ethyl]phenol
CID 61236728
(2R)-2-(2-phenylethylamino)propanoic acid
CID 83194551
4-[[4-(4-hydroxyphenyl)butan-2-ylamino]methyl]benzamide
CID 119122196
2-[2-(4-fluorophenyl)ethylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 115571284
1-(4-tert-butylphenyl)-2-(propylamino)propan-1-one
CID 82100622
1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one
CID 82100428

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one;hydrate;hydrochloride?
The IUPAC name of 1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one;hydrate;hydrochloride (CID 3031074) is 1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one;hydrate;hydrochloride.
What is the SMILES notation for 1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one;hydrate;hydrochloride?
The canonical SMILES for 1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one;hydrate;hydrochloride is CC(NCCc1ccc(O)cc1)C(=O)c1ccc(O)cc1.Cl.O.
What is the InChIKey of 1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one;hydrate;hydrochloride?
The InChIKey is LSLZXBGIPIWRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3.ClH.H2O/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;;/h2-9,12,18-20H,10-11H2,1H3;1H;1H2.
What are the key properties of 1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one;hydrate;hydrochloride?
1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one;hydrate;hydrochloride has a molecular weight of 339.82 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one;hydrate;hydrochloride is sourced from PubChem (CID 3031074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).