N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-imine

C20H24N2O2 — CID 135401642

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-imine
SMILESCOc1ccc(CC/N=C2\CCCc3ccccc3N2)cc1OC
InChIInChI=1S/C20H24N2O2/c1-23-18-11-10-15(14-19(18)24-2)12-13-21-20-9-5-7-16-6-3-4-8-17(16)22-20/h3-4,6,8,10-11,14H,5,7,9,12-13H2,1-2H3,(H,21,22)
InChIKeyONQIBOYAILECNM-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.09
Rot. Bonds5

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-imine

N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-imine (PubChem CID 135401642) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-imine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-imine
PubChem CID135401642
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-imine
SMILESCOc1ccc(CC/N=C2\CCCc3ccccc3N2)cc1OC
InChIInChI=1S/C20H24N2O2/c1-23-18-11-10-15(14-19(18)24-2)12-13-21-20-9-5-7-16-6-3-4-8-17(16)22-20/h3-4,6,8,10-11,14H,5,7,9,12-13H2,1-2H3,(H,21,22)
InChIKeyONQIBOYAILECNM-UHFFFAOYSA-N
XLogP4.09
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-imine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-imine (CID 135401642) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-imine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-imine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-imine is COc1ccc(CC/N=C2\CCCc3ccccc3N2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-imine?
The InChIKey is ONQIBOYAILECNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-23-18-11-10-15(14-19(18)24-2)12-13-21-20-9-5-7-16-6-3-4-8-17(16)22-20/h3-4,6,8,10-11,14H,5,7,9,12-13H2,1-2H3,(H,21,22).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-imine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-imine has a molecular weight of 324.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-imine is sourced from PubChem (CID 135401642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).