4-(8-hydroxy-2-propyl-3,4-dihydro-1H-isoquinolin-4-yl)benzene-1,2-diol

C18H21NO3 — CID 20531716

IUPAC4-(8-hydroxy-2-propyl-3,4-dihydro-1H-isoquinolin-4-yl)benzene-1,2-diol
SMILESCCCN1Cc2c(O)cccc2C(c2ccc(O)c(O)c2)C1
InChIInChI=1S/C18H21NO3/c1-2-8-19-10-14(12-6-7-17(21)18(22)9-12)13-4-3-5-16(20)15(13)11-19/h3-7,9,14,20-22H,2,8,10-11H2,1H3
InChIKeyJECTVFRGHSLBRG-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.16
Rot. Bonds3

About 4-(8-hydroxy-2-propyl-3,4-dihydro-1H-isoquinolin-4-yl)benzene-1,2-diol

4-(8-hydroxy-2-propyl-3,4-dihydro-1H-isoquinolin-4-yl)benzene-1,2-diol (PubChem CID 20531716) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-(8-hydroxy-2-propyl-3,4-dihydro-1H-isoquinolin-4-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(8-hydroxy-2-propyl-3,4-dihydro-1H-isoquinolin-4-yl)benzene-1,2-diol
PubChem CID20531716
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name4-(8-hydroxy-2-propyl-3,4-dihydro-1H-isoquinolin-4-yl)benzene-1,2-diol
SMILESCCCN1Cc2c(O)cccc2C(c2ccc(O)c(O)c2)C1
InChIInChI=1S/C18H21NO3/c1-2-8-19-10-14(12-6-7-17(21)18(22)9-12)13-4-3-5-16(20)15(13)11-19/h3-7,9,14,20-22H,2,8,10-11H2,1H3
InChIKeyJECTVFRGHSLBRG-UHFFFAOYSA-N
XLogP3.16
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 4-(8-hydroxy-2-propyl-3,4-dihydro-1H-isoquinolin-4-yl)benzene-1,2-diol?
The IUPAC name of 4-(8-hydroxy-2-propyl-3,4-dihydro-1H-isoquinolin-4-yl)benzene-1,2-diol (CID 20531716) is 4-(8-hydroxy-2-propyl-3,4-dihydro-1H-isoquinolin-4-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(8-hydroxy-2-propyl-3,4-dihydro-1H-isoquinolin-4-yl)benzene-1,2-diol?
The canonical SMILES for 4-(8-hydroxy-2-propyl-3,4-dihydro-1H-isoquinolin-4-yl)benzene-1,2-diol is CCCN1Cc2c(O)cccc2C(c2ccc(O)c(O)c2)C1.
What is the InChIKey of 4-(8-hydroxy-2-propyl-3,4-dihydro-1H-isoquinolin-4-yl)benzene-1,2-diol?
The InChIKey is JECTVFRGHSLBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-8-19-10-14(12-6-7-17(21)18(22)9-12)13-4-3-5-16(20)15(13)11-19/h3-7,9,14,20-22H,2,8,10-11H2,1H3.
What are the key properties of 4-(8-hydroxy-2-propyl-3,4-dihydro-1H-isoquinolin-4-yl)benzene-1,2-diol?
4-(8-hydroxy-2-propyl-3,4-dihydro-1H-isoquinolin-4-yl)benzene-1,2-diol has a molecular weight of 299.37 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-hydroxy-2-propyl-3,4-dihydro-1H-isoquinolin-4-yl)benzene-1,2-diol is sourced from PubChem (CID 20531716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).