2,5-dimethoxy-4-[2-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile

C19H22N2O3 — CID 152743520

IUPAC2,5-dimethoxy-4-[2-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile
SMILESCOc1cc(CCNCc2ccccc2OC)c(OC)cc1C#N
InChIInChI=1S/C19H22N2O3/c1-22-17-7-5-4-6-15(17)13-21-9-8-14-10-19(24-3)16(12-20)11-18(14)23-2/h4-7,10-11,21H,8-9,13H2,1-3H3
InChIKeyQBJWOIWLBRLGKZ-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.92
Rot. Bonds8

About 2,5-dimethoxy-4-[2-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile

2,5-dimethoxy-4-[2-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile (PubChem CID 152743520) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2,5-dimethoxy-4-[2-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name2,5-dimethoxy-4-[2-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile
PubChem CID152743520
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2,5-dimethoxy-4-[2-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile
SMILESCOc1cc(CCNCc2ccccc2OC)c(OC)cc1C#N
InChIInChI=1S/C19H22N2O3/c1-22-17-7-5-4-6-15(17)13-21-9-8-14-10-19(24-3)16(12-20)11-18(14)23-2/h4-7,10-11,21H,8-9,13H2,1-3H3
InChIKeyQBJWOIWLBRLGKZ-UHFFFAOYSA-N
XLogP2.92
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,5-dimethoxy-4-[2-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile 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 2,5-dimethoxy-4-[2-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile?
The IUPAC name of 2,5-dimethoxy-4-[2-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile (CID 152743520) is 2,5-dimethoxy-4-[2-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 2,5-dimethoxy-4-[2-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 2,5-dimethoxy-4-[2-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile is COc1cc(CCNCc2ccccc2OC)c(OC)cc1C#N.
What is the InChIKey of 2,5-dimethoxy-4-[2-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile?
The InChIKey is QBJWOIWLBRLGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-22-17-7-5-4-6-15(17)13-21-9-8-14-10-19(24-3)16(12-20)11-18(14)23-2/h4-7,10-11,21H,8-9,13H2,1-3H3.
What are the key properties of 2,5-dimethoxy-4-[2-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile?
2,5-dimethoxy-4-[2-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile has a molecular weight of 326.40 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-4-[2-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile is sourced from PubChem (CID 152743520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).