3-(3-chloropropyl)-7,8-dimethoxy-1,2-dihydro-3-benzazepine

C15H20ClNO2 — CID 175722951

IUPAC3-(3-chloropropyl)-7,8-dimethoxy-1,2-dihydro-3-benzazepine
SMILESCOc1cc2c(cc1OC)CCN(CCCCl)C=C2
InChIInChI=1S/C15H20ClNO2/c1-18-14-10-12-4-8-17(7-3-6-16)9-5-13(12)11-15(14)19-2/h4,8,10-11H,3,5-7,9H2,1-2H3
InChIKeyRXQJGJMNGFUACT-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.16
Rot. Bonds5

About 3-(3-chloropropyl)-7,8-dimethoxy-1,2-dihydro-3-benzazepine

3-(3-chloropropyl)-7,8-dimethoxy-1,2-dihydro-3-benzazepine (PubChem CID 175722951) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 3-(3-chloropropyl)-7,8-dimethoxy-1,2-dihydro-3-benzazepine.

Molecular Properties

Compound Name3-(3-chloropropyl)-7,8-dimethoxy-1,2-dihydro-3-benzazepine
PubChem CID175722951
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name3-(3-chloropropyl)-7,8-dimethoxy-1,2-dihydro-3-benzazepine
SMILESCOc1cc2c(cc1OC)CCN(CCCCl)C=C2
InChIInChI=1S/C15H20ClNO2/c1-18-14-10-12-4-8-17(7-3-6-16)9-5-13(12)11-15(14)19-2/h4,8,10-11H,3,5-7,9H2,1-2H3
InChIKeyRXQJGJMNGFUACT-UHFFFAOYSA-N
XLogP3.16
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 13327027
3-(3-hydroxypropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 90268326
7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one
CID 123825761
3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium
CID 144748292
5,6,13,14-tetramethoxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
CID 628542
7,8-dimethoxy-3-methyl-3-benzazepine
CID 23462934
3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 11530069
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
7,8-dimethoxy-2-methyl-1H-2-benzazepin-3-one
CID 12027017

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)-7,8-dimethoxy-1,2-dihydro-3-benzazepine?
The IUPAC name of 3-(3-chloropropyl)-7,8-dimethoxy-1,2-dihydro-3-benzazepine (CID 175722951) is 3-(3-chloropropyl)-7,8-dimethoxy-1,2-dihydro-3-benzazepine.
What is the SMILES notation for 3-(3-chloropropyl)-7,8-dimethoxy-1,2-dihydro-3-benzazepine?
The canonical SMILES for 3-(3-chloropropyl)-7,8-dimethoxy-1,2-dihydro-3-benzazepine is COc1cc2c(cc1OC)CCN(CCCCl)C=C2.
What is the InChIKey of 3-(3-chloropropyl)-7,8-dimethoxy-1,2-dihydro-3-benzazepine?
The InChIKey is RXQJGJMNGFUACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-18-14-10-12-4-8-17(7-3-6-16)9-5-13(12)11-15(14)19-2/h4,8,10-11H,3,5-7,9H2,1-2H3.
What are the key properties of 3-(3-chloropropyl)-7,8-dimethoxy-1,2-dihydro-3-benzazepine?
3-(3-chloropropyl)-7,8-dimethoxy-1,2-dihydro-3-benzazepine has a molecular weight of 281.78 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-7,8-dimethoxy-1,2-dihydro-3-benzazepine is sourced from PubChem (CID 175722951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).