2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethoxyaniline

C18H22N2O2 — CID 10447418

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(CN2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C18H22N2O2/c1-21-17-9-15(16(19)10-18(17)22-2)12-20-8-7-13-5-3-4-6-14(13)11-20/h3-6,9-10H,7-8,11-12,19H2,1-2H3
InChIKeyLIWSBMQSOKFYOC-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.84
Rot. Bonds4

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethoxyaniline

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethoxyaniline (PubChem CID 10447418) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethoxyaniline
PubChem CID10447418
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(CN2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C18H22N2O2/c1-21-17-9-15(16(19)10-18(17)22-2)12-20-8-7-13-5-3-4-6-14(13)11-20/h3-6,9-10H,7-8,11-12,19H2,1-2H3
InChIKeyLIWSBMQSOKFYOC-UHFFFAOYSA-N
XLogP2.84
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethoxyaniline 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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethoxyaniline?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethoxyaniline (CID 10447418) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethoxyaniline.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethoxyaniline?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethoxyaniline is COc1cc(N)c(CN2CCc3ccccc3C2)cc1OC.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethoxyaniline?
The InChIKey is LIWSBMQSOKFYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-21-17-9-15(16(19)10-18(17)22-2)12-20-8-7-13-5-3-4-6-14(13)11-20/h3-6,9-10H,7-8,11-12,19H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethoxyaniline?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethoxyaniline has a molecular weight of 298.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethoxyaniline is sourced from PubChem (CID 10447418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).