2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol

C18H21NO — CID 71944660

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(CN2CCc3ccccc3C2)c1
InChIInChI=1S/C18H21NO/c1-13-9-14(2)18(20)17(10-13)12-19-8-7-15-5-3-4-6-16(15)11-19/h3-6,9-10,20H,7-8,11-12H2,1-2H3
InChIKeyYJQYGCCKUBWIOH-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.57
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol (PubChem CID 71944660) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol
PubChem CID71944660
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(CN2CCc3ccccc3C2)c1
InChIInChI=1S/C18H21NO/c1-13-9-14(2)18(20)17(10-13)12-19-8-7-15-5-3-4-6-16(15)11-19/h3-6,9-10,20H,7-8,11-12H2,1-2H3
InChIKeyYJQYGCCKUBWIOH-UHFFFAOYSA-N
XLogP3.57
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol (CID 71944660) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol is Cc1cc(C)c(O)c(CN2CCc3ccccc3C2)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol?
The InChIKey is YJQYGCCKUBWIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-13-9-14(2)18(20)17(10-13)12-19-8-7-15-5-3-4-6-16(15)11-19/h3-6,9-10,20H,7-8,11-12H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol has a molecular weight of 267.37 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol is sourced from PubChem (CID 71944660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).