1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide

C17H20BrNO4 — CID 3014195

IUPAC1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide
SMILESBr.CC(Cc1ccc(O)cc1)NCC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C17H19NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,18-21H,6,10H2,1H3;1H
InChIKeyJDHLKARRBHHTQB-UHFFFAOYSA-N
MW382.25 g/mol
LogP2.78
Rot. Bonds6

About 1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide

1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide (PubChem CID 3014195) has the molecular formula C17H20BrNO4 and a molecular weight of 382.25 g/mol. Its IUPAC name is 1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide
PubChem CID3014195
Molecular FormulaC17H20BrNO4
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide
SMILESBr.CC(Cc1ccc(O)cc1)NCC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C17H19NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,18-21H,6,10H2,1H3;1H
InChIKeyJDHLKARRBHHTQB-UHFFFAOYSA-N
XLogP2.78
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dihydroxyphenyl)-2-[[2-[1-(4-hydroxyphenyl)propan-2-yl]phenyl]methylamino]ethanone
CID 165340833
1-phenyl-2-(1-phenylpropan-2-ylamino)ethanone;hydrochloride
CID 12910708
N-ethyl-2-[1-(4-hydroxyphenyl)propan-2-ylamino]-N-methylacetamide
CID 107640502
2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide
CID 138398701
[(2S)-1-(4-hydroxyphenyl)propan-2-yl]carbamic acid
CID 124508416
4-[2-[2-[di(propan-2-yl)amino]ethylamino]propyl]phenol
CID 115493853
4-[2-(benzylamino)propyl]phenol;hydrobromide
CID 54609236
2-hydroxy-3-[1-(4-hydroxyphenyl)propan-2-ylamino]propanamide
CID 106170771
5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
CID 90002784
4-[2-(3-methylbutylamino)propyl]phenol
CID 115493888
1-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]ethanone
CID 91720396
4-[2-[(4-methylphenyl)methylamino]propyl]phenol
CID 78943624

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide?
The IUPAC name of 1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide (CID 3014195) is 1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide.
What is the SMILES notation for 1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide?
The canonical SMILES for 1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide is Br.CC(Cc1ccc(O)cc1)NCC(=O)c1cc(O)cc(O)c1.
What is the InChIKey of 1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide?
The InChIKey is JDHLKARRBHHTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,18-21H,6,10H2,1H3;1H.
What are the key properties of 1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide?
1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide has a molecular weight of 382.25 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide is sourced from PubChem (CID 3014195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).