7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride

C12H19Cl2NO — CID 159371166

IUPAC7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride
SMILESCCOc1ccc2c(c1)CCNCC2.Cl.Cl
InChIInChI=1S/C12H17NO.2ClH/c1-2-14-12-4-3-10-5-7-13-8-6-11(10)9-12;;/h3-4,9,13H,2,5-8H2,1H3;2*1H
InChIKeyOAKAQDPGHCSVEL-UHFFFAOYSA-N
MW264.20 g/mol
LogP2.62
Rot. Bonds2

About 7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride

7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride (PubChem CID 159371166) has the molecular formula C12H19Cl2NO and a molecular weight of 264.20 g/mol. Its IUPAC name is 7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride.

Molecular Properties

Compound Name7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride
PubChem CID159371166
Molecular FormulaC12H19Cl2NO
Molecular Weight264.20 g/mol
Exact Mass263.08
IUPAC Name7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride
SMILESCCOc1ccc2c(c1)CCNCC2.Cl.Cl
InChIInChI=1S/C12H17NO.2ClH/c1-2-14-12-4-3-10-5-7-13-8-6-11(10)9-12;;/h3-4,9,13H,2,5-8H2,1H3;2*1H
InChIKeyOAKAQDPGHCSVEL-UHFFFAOYSA-N
XLogP2.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-ethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 75366031
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CID 3029133
6-(diethoxyphosphorylmethoxy)-1,2,3,4-tetrahydroisoquinoline
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6-(2-fluoro-2-methylpropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 136576392
1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
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6-ethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 3029150
6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 120903906
7-[(1-ethylpiperidin-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076616
5-ethoxy-2,3-dihydro-1H-inden-2-amine
CID 90944154
4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]piperidine
CID 26192461
(1S)-5-ethoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 70817218
N-(4-ethoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-5-amine
CID 144987112

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride?
The IUPAC name of 7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride (CID 159371166) is 7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride.
What is the SMILES notation for 7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride?
The canonical SMILES for 7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride is CCOc1ccc2c(c1)CCNCC2.Cl.Cl.
What is the InChIKey of 7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride?
The InChIKey is OAKAQDPGHCSVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.2ClH/c1-2-14-12-4-3-10-5-7-13-8-6-11(10)9-12;;/h3-4,9,13H,2,5-8H2,1H3;2*1H.
What are the key properties of 7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride?
7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride has a molecular weight of 264.20 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride is sourced from PubChem (CID 159371166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).