4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol

C16H18N2O2 — CID 114522372

IUPAC4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol
SMILESNc1cccc2c1CN(Cc1ccc(O)c(O)c1)CC2
InChIInChI=1S/C16H18N2O2/c17-14-3-1-2-12-6-7-18(10-13(12)14)9-11-4-5-15(19)16(20)8-11/h1-5,8,19-20H,6-7,9-10,17H2
InChIKeyJXIRBJOTOBEYRK-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.24
Rot. Bonds2

About 4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol

4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol (PubChem CID 114522372) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol
PubChem CID114522372
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol
SMILESNc1cccc2c1CN(Cc1ccc(O)c(O)c1)CC2
InChIInChI=1S/C16H18N2O2/c17-14-3-1-2-12-6-7-18(10-13(12)14)9-11-4-5-15(19)16(20)8-11/h1-5,8,19-20H,6-7,9-10,17H2
InChIKeyJXIRBJOTOBEYRK-UHFFFAOYSA-N
XLogP2.24
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol (CID 114522372) is 4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol is Nc1cccc2c1CN(Cc1ccc(O)c(O)c1)CC2.
What is the InChIKey of 4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol?
The InChIKey is JXIRBJOTOBEYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-14-3-1-2-12-6-7-18(10-13(12)14)9-11-4-5-15(19)16(20)8-11/h1-5,8,19-20H,6-7,9-10,17H2.
What are the key properties of 4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol?
4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol has a molecular weight of 270.33 g/mol, XLogP of 2.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol is sourced from PubChem (CID 114522372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).