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

C17H20N2O — CID 114522227

IUPAC2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN2CCc3cccc(N)c3C2)c1
InChIInChI=1S/C17H20N2O/c1-12-5-6-17(20)14(9-12)10-19-8-7-13-3-2-4-16(18)15(13)11-19/h2-6,9,20H,7-8,10-11,18H2,1H3
InChIKeyOMYBLVPVJGKEEO-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.84
Rot. Bonds2

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

2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol (PubChem CID 114522227) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol
PubChem CID114522227
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN2CCc3cccc(N)c3C2)c1
InChIInChI=1S/C17H20N2O/c1-12-5-6-17(20)14(9-12)10-19-8-7-13-3-2-4-16(18)15(13)11-19/h2-6,9,20H,7-8,10-11,18H2,1H3
InChIKeyOMYBLVPVJGKEEO-UHFFFAOYSA-N
XLogP2.84
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol?
The IUPAC name of 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol (CID 114522227) is 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol.
What is the SMILES notation for 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol?
The canonical SMILES for 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol is Cc1ccc(O)c(CN2CCc3cccc(N)c3C2)c1.
What is the InChIKey of 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol?
The InChIKey is OMYBLVPVJGKEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-12-5-6-17(20)14(9-12)10-19-8-7-13-3-2-4-16(18)15(13)11-19/h2-6,9,20H,7-8,10-11,18H2,1H3.
What are the key properties of 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol?
2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol has a molecular weight of 268.36 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol is sourced from PubChem (CID 114522227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).