6-bromo-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride

C11H15BrClNO — CID 67827017

IUPAC6-bromo-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride
SMILESCOc1ccc2c(c1Br)CCCCN2.Cl
InChIInChI=1S/C11H14BrNO.ClH/c1-14-10-6-5-9-8(11(10)12)4-2-3-7-13-9;/h5-6,13H,2-4,7H2,1H3;1H
InChIKeyXXJBFTZRNFDGDV-UHFFFAOYSA-N
MW292.60 g/mol
LogP3.63
Rot. Bonds1

About 6-bromo-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride

6-bromo-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride (PubChem CID 67827017) has the molecular formula C11H15BrClNO and a molecular weight of 292.60 g/mol. Its IUPAC name is 6-bromo-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride.

Molecular Properties

Compound Name6-bromo-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride
PubChem CID67827017
Molecular FormulaC11H15BrClNO
Molecular Weight292.60 g/mol
Exact Mass291.00
IUPAC Name6-bromo-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride
SMILESCOc1ccc2c(c1Br)CCCCN2.Cl
InChIInChI=1S/C11H14BrNO.ClH/c1-14-10-6-5-9-8(11(10)12)4-2-3-7-13-9;/h5-6,13H,2-4,7H2,1H3;1H
InChIKeyXXJBFTZRNFDGDV-UHFFFAOYSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.60
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-6-methoxy-1,2,3,4-tetrahydroquinoline
CID 84667978
6-methoxy-1,2,3,4-tetrahydroquinolin-5-ol
CID 84656926
5-methoxy-1,2,3,4-tetrahydroquinoline;dihydrochloride
CID 133058760
6-methoxy-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 82158148
7,8-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 79014767
6-(4-methoxy-3-methylphenyl)-1,2,3,4-tetrahydroquinoline
CID 62500963
N-(2-methoxyphenyl)-N-methyl-1,2,3,4-tetrahydroquinolin-5-amine
CID 81214445
4-bromo-5-methoxy-2-propan-2-yl-2,3-dihydro-1H-indole
CID 84712663
6-[(2-methoxy-5-methylphenyl)methyl]-1,2,3,4-tetrahydroquinoline
CID 63970758
5-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
CID 84675022
4-bromo-5-methoxy-2,3-dihydro-1-benzofuran
CID 83918290
5-(2-chloroethyl)-8-methoxy-1,2,3,4-tetrahydroquinoline
CID 54084258

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride?
The IUPAC name of 6-bromo-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride (CID 67827017) is 6-bromo-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride.
What is the SMILES notation for 6-bromo-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride?
The canonical SMILES for 6-bromo-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride is COc1ccc2c(c1Br)CCCCN2.Cl.
What is the InChIKey of 6-bromo-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride?
The InChIKey is XXJBFTZRNFDGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO.ClH/c1-14-10-6-5-9-8(11(10)12)4-2-3-7-13-9;/h5-6,13H,2-4,7H2,1H3;1H.
What are the key properties of 6-bromo-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride?
6-bromo-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride has a molecular weight of 292.60 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine;hydrochloride is sourced from PubChem (CID 67827017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).