4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol

C19H24BrNO3 — CID 23090805

IUPAC4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol
SMILESCc1cc(Br)cc(C)c1OCCNC(C)C(O)c1ccc(O)cc1
InChIInChI=1S/C19H24BrNO3/c1-12-10-16(20)11-13(2)19(12)24-9-8-21-14(3)18(23)15-4-6-17(22)7-5-15/h4-7,10-11,14,18,21-23H,8-9H2,1-3H3
InChIKeyAGJQFOWZUVDDMB-UHFFFAOYSA-N
MW394.31 g/mol
LogP3.86
Rot. Bonds7

About 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol

4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol (PubChem CID 23090805) has the molecular formula C19H24BrNO3 and a molecular weight of 394.31 g/mol. Its IUPAC name is 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol.

Molecular Properties

Compound Name4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol
PubChem CID23090805
Molecular FormulaC19H24BrNO3
Molecular Weight394.31 g/mol
Exact Mass393.09
IUPAC Name4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol
SMILESCc1cc(Br)cc(C)c1OCCNC(C)C(O)c1ccc(O)cc1
InChIInChI=1S/C19H24BrNO3/c1-12-10-16(20)11-13(2)19(12)24-9-8-21-14(3)18(23)15-4-6-17(22)7-5-15/h4-7,10-11,14,18,21-23H,8-9H2,1-3H3
InChIKeyAGJQFOWZUVDDMB-UHFFFAOYSA-N
XLogP3.86
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
CID 68544588
4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid
CID 10320009
4-[2-[[1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]ethyl]phenol
CID 82312289
4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol
CID 141166475
4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol
CID 141094592
3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine
CID 27047233
4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid
CID 10346356
4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid
CID 69201083
3-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
CID 68746281
4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol
CID 90729590
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
2-[2-bromo-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid
CID 11553608

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol?
The IUPAC name of 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol (CID 23090805) is 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol.
What is the SMILES notation for 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol?
The canonical SMILES for 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol is Cc1cc(Br)cc(C)c1OCCNC(C)C(O)c1ccc(O)cc1.
What is the InChIKey of 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol?
The InChIKey is AGJQFOWZUVDDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO3/c1-12-10-16(20)11-13(2)19(12)24-9-8-21-14(3)18(23)15-4-6-17(22)7-5-15/h4-7,10-11,14,18,21-23H,8-9H2,1-3H3.
What are the key properties of 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol?
4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol has a molecular weight of 394.31 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol is sourced from PubChem (CID 23090805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).