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

C20H23ClN2O2 — CID 172859203

IUPAC8-(chloromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-1-benzazepin-5-imine
SMILESCOc1ccc(C/N=C2\CCCNc3cc(CCl)ccc32)c(OC)c1
InChIInChI=1S/C20H23ClN2O2/c1-24-16-7-6-15(20(11-16)25-2)13-23-18-4-3-9-22-19-10-14(12-21)5-8-17(18)19/h5-8,10-11,22H,3-4,9,12-13H2,1-2H3/b23-18+
InChIKeyZCXWFXJOZTYFHC-PTGBLXJZSA-N
MW358.87 g/mol
LogP4.64
Rot. Bonds5

About 8-(chloromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-1-benzazepin-5-imine

8-(chloromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-1-benzazepin-5-imine (PubChem CID 172859203) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 8-(chloromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-1-benzazepin-5-imine.

Molecular Properties

Compound Name8-(chloromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-1-benzazepin-5-imine
PubChem CID172859203
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name8-(chloromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-1-benzazepin-5-imine
SMILESCOc1ccc(C/N=C2\CCCNc3cc(CCl)ccc32)c(OC)c1
InChIInChI=1S/C20H23ClN2O2/c1-24-16-7-6-15(20(11-16)25-2)13-23-18-4-3-9-22-19-10-14(12-21)5-8-17(18)19/h5-8,10-11,22H,3-4,9,12-13H2,1-2H3/b23-18+
InChIKeyZCXWFXJOZTYFHC-PTGBLXJZSA-N
XLogP4.64
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(chloromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-1-benzazepin-5-imine with MolForge

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

Launch Full Analysis

Related Compounds

7-(2,4-dimethoxyphenyl)-1,2,3,4-tetrahydroquinoline
CID 81224636
N-[(2,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-quinolin-2-imine
CID 174927015
1-(chloromethyl)-4-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 61270022
2-(chloromethyl)-4-methoxy-1-[(4-methoxyphenyl)methoxy]benzene
CID 43268081
4,6-dibromo-N-[(2,4-dimethoxyphenyl)methyl]-1-hydroxypyridin-2-imine
CID 71423908
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-7,8-dihydro-6H-benzo[f]indol-5-imine
CID 71282066
1-(chloromethyl)-2-[(4-iodophenyl)methoxy]-4-methoxybenzene
CID 65477833
N-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine
CID 144840831
1-(azidomethyl)-2,4-dimethoxybenzene
CID 14217595
2,4-dimethoxy-1-[3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]phenyl]propyl]benzene
CID 139826649
2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride
CID 155435073
2-[(2,4-dimethoxyphenyl)methyl]piperidine
CID 62800646

Frequently Asked Questions

What is the IUPAC name of 8-(chloromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-1-benzazepin-5-imine?
The IUPAC name of 8-(chloromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-1-benzazepin-5-imine (CID 172859203) is 8-(chloromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-1-benzazepin-5-imine.
What is the SMILES notation for 8-(chloromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-1-benzazepin-5-imine?
The canonical SMILES for 8-(chloromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-1-benzazepin-5-imine is COc1ccc(C/N=C2\CCCNc3cc(CCl)ccc32)c(OC)c1.
What is the InChIKey of 8-(chloromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-1-benzazepin-5-imine?
The InChIKey is ZCXWFXJOZTYFHC-PTGBLXJZSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-24-16-7-6-15(20(11-16)25-2)13-23-18-4-3-9-22-19-10-14(12-21)5-8-17(18)19/h5-8,10-11,22H,3-4,9,12-13H2,1-2H3/b23-18+.
What are the key properties of 8-(chloromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-1-benzazepin-5-imine?
8-(chloromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-1-benzazepin-5-imine has a molecular weight of 358.87 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(chloromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-1-benzazepin-5-imine is sourced from PubChem (CID 172859203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).