1-amino-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-6,7-diol

C16H18N2O3 — CID 91406182

IUPAC1-amino-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-6,7-diol
SMILESNC1(Cc2ccc(O)cc2)NCCc2cc(O)c(O)cc21
InChIInChI=1S/C16H18N2O3/c17-16(9-10-1-3-12(19)4-2-10)13-8-15(21)14(20)7-11(13)5-6-18-16/h1-4,7-8,18-21H,5-6,9,17H2
InChIKeyOEGVOMBMSXONOP-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.30
Rot. Bonds2

About 1-amino-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-6,7-diol

1-amino-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-6,7-diol (PubChem CID 91406182) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-amino-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-6,7-diol.

Molecular Properties

Compound Name1-amino-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-6,7-diol
PubChem CID91406182
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-amino-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-6,7-diol
SMILESNC1(Cc2ccc(O)cc2)NCCc2cc(O)c(O)cc21
InChIInChI=1S/C16H18N2O3/c17-16(9-10-1-3-12(19)4-2-10)13-8-15(21)14(20)7-11(13)5-6-18-16/h1-4,7-8,18-21H,5-6,9,17H2
InChIKeyOEGVOMBMSXONOP-UHFFFAOYSA-N
XLogP1.30
TPSA98.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.30
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-6,7-diol?
The IUPAC name of 1-amino-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-6,7-diol (CID 91406182) is 1-amino-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-6,7-diol.
What is the SMILES notation for 1-amino-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-6,7-diol?
The canonical SMILES for 1-amino-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-6,7-diol is NC1(Cc2ccc(O)cc2)NCCc2cc(O)c(O)cc21.
What is the InChIKey of 1-amino-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-6,7-diol?
The InChIKey is OEGVOMBMSXONOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c17-16(9-10-1-3-12(19)4-2-10)13-8-15(21)14(20)7-11(13)5-6-18-16/h1-4,7-8,18-21H,5-6,9,17H2.
What are the key properties of 1-amino-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-6,7-diol?
1-amino-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-6,7-diol has a molecular weight of 286.33 g/mol, XLogP of 1.30, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-6,7-diol is sourced from PubChem (CID 91406182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).