1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine

C13H16ClNO2 — CID 12018662

IUPAC1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine
SMILESCOc1cc2c(cc1OC)C(CCl)=NCCC2
InChIInChI=1S/C13H16ClNO2/c1-16-12-6-9-4-3-5-15-11(8-14)10(9)7-13(12)17-2/h6-7H,3-5,8H2,1-2H3
InChIKeyGGQAOPLDEVCKSA-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.68
Rot. Bonds3

About 1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine

1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine (PubChem CID 12018662) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine.

Molecular Properties

Compound Name1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine
PubChem CID12018662
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine
SMILESCOc1cc2c(cc1OC)C(CCl)=NCCC2
InChIInChI=1S/C13H16ClNO2/c1-16-12-6-9-4-3-5-15-11(8-14)10(9)7-13(12)17-2/h6-7H,3-5,8H2,1-2H3
InChIKeyGGQAOPLDEVCKSA-UHFFFAOYSA-N
XLogP2.68
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine 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

(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanamine
CID 16637178
1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 91664959
2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethanamine;hydrochloride
CID 54611410
1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid
CID 71321713
1-[(3,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 134120705
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride
CID 70505599
[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite
CID 53297789
6-butoxy-7-methoxy-1-methyl-3,4-dihydroisoquinoline;hydrochloride
CID 54604976
1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 102300235
N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide
CID 7600846
4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one
CID 46933738

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine?
The IUPAC name of 1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine (CID 12018662) is 1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine.
What is the SMILES notation for 1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine?
The canonical SMILES for 1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine is COc1cc2c(cc1OC)C(CCl)=NCCC2.
What is the InChIKey of 1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine?
The InChIKey is GGQAOPLDEVCKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-16-12-6-9-4-3-5-15-11(8-14)10(9)7-13(12)17-2/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine?
1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine has a molecular weight of 253.73 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine is sourced from PubChem (CID 12018662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).