1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide

C16H18BrNO4 — CID 20511257

IUPAC1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
SMILESBr.Oc1ccc(OCC2NCCc3cc(O)c(O)cc32)cc1
InChIInChI=1S/C16H17NO4.BrH/c18-11-1-3-12(4-2-11)21-9-14-13-8-16(20)15(19)7-10(13)5-6-17-14;/h1-4,7-8,14,17-20H,5-6,9H2;1H
InChIKeyUTOBVENMOWEIMR-UHFFFAOYSA-N
MW368.23 g/mol
LogP2.65
Rot. Bonds3

About 1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide

1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide (PubChem CID 20511257) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is 1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide.

Molecular Properties

Compound Name1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
PubChem CID20511257
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Name1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
SMILESBr.Oc1ccc(OCC2NCCc3cc(O)c(O)cc32)cc1
InChIInChI=1S/C16H17NO4.BrH/c18-11-1-3-12(4-2-11)21-9-14-13-8-16(20)15(19)7-10(13)5-6-17-14;/h1-4,7-8,14,17-20H,5-6,9H2;1H
InChIKeyUTOBVENMOWEIMR-UHFFFAOYSA-N
XLogP2.65
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dichlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
CID 12773915
hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
CID 91827708
1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 67158558
1-[(4-prop-2-enoxyphenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 12773864
1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 10065439
(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 2049394
1-[(3-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 22298077
1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
CID 171370606
(1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 96961625
1-(phenoxymethyl)-7-propan-2-yloxy-1,2,3,4-tetrahydroisoquinoline
CID 83970440
1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3053660
(1S)-1-(cyclohexylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 96991114

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide?
The IUPAC name of 1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide (CID 20511257) is 1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide.
What is the SMILES notation for 1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide?
The canonical SMILES for 1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide is Br.Oc1ccc(OCC2NCCc3cc(O)c(O)cc32)cc1.
What is the InChIKey of 1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide?
The InChIKey is UTOBVENMOWEIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4.BrH/c18-11-1-3-12(4-2-11)21-9-14-13-8-16(20)15(19)7-10(13)5-6-17-14;/h1-4,7-8,14,17-20H,5-6,9H2;1H.
What are the key properties of 1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide?
1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide has a molecular weight of 368.23 g/mol, XLogP of 2.65, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide is sourced from PubChem (CID 20511257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).