4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol

C16H18N2O2 — CID 61019113

IUPAC4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol
SMILESNc1cccc2c1CCN(Cc1ccc(O)cc1O)C2
InChIInChI=1S/C16H18N2O2/c17-15-3-1-2-11-9-18(7-6-14(11)15)10-12-4-5-13(19)8-16(12)20/h1-5,8,19-20H,6-7,9-10,17H2
InChIKeyJGKMEDPYVOCMHO-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.24
Rot. Bonds2

About 4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol

4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol (PubChem CID 61019113) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol
PubChem CID61019113
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol
SMILESNc1cccc2c1CCN(Cc1ccc(O)cc1O)C2
InChIInChI=1S/C16H18N2O2/c17-15-3-1-2-11-9-18(7-6-14(11)15)10-12-4-5-13(19)8-16(12)20/h1-5,8,19-20H,6-7,9-10,17H2
InChIKeyJGKMEDPYVOCMHO-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': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol (CID 61019113) is 4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol is Nc1cccc2c1CCN(Cc1ccc(O)cc1O)C2.
What is the InChIKey of 4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol?
The InChIKey is JGKMEDPYVOCMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-15-3-1-2-11-9-18(7-6-14(11)15)10-12-4-5-13(19)8-16(12)20/h1-5,8,19-20H,6-7,9-10,17H2.
What are the key properties of 4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol?
4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-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-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol is sourced from PubChem (CID 61019113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).