3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal

C13H16BrNO — CID 155457652

IUPAC3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal
SMILESCc1cc(Br)cc2c1CCN(CCC=O)C2
InChIInChI=1S/C13H16BrNO/c1-10-7-12(14)8-11-9-15(4-2-6-16)5-3-13(10)11/h6-8H,2-5,9H2,1H3
InChIKeyVJQSQJCWJZQTIZ-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.70
Rot. Bonds3

About 3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal

3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal (PubChem CID 155457652) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal.

Molecular Properties

Compound Name3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal
PubChem CID155457652
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal
SMILESCc1cc(Br)cc2c1CCN(CCC=O)C2
InChIInChI=1S/C13H16BrNO/c1-10-7-12(14)8-11-9-15(4-2-6-16)5-3-13(10)11/h6-8H,2-5,9H2,1H3
InChIKeyVJQSQJCWJZQTIZ-UHFFFAOYSA-N
XLogP2.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 163208204
2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline
CID 166370466
2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol
CID 166304128
7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 110456688
2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanol
CID 110457355
1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 166198152
7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 163584964
3-[4-(3-oxopropyl)piperazin-1-yl]propanal
CID 137349424
2-(3-aminopropyl)-7-methyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 82581888
3-(5-bromo-2-fluoro-3-methylphenyl)propanal
CID 117363991
5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid
CID 120552668
2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 110456723

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal?
The IUPAC name of 3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal (CID 155457652) is 3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal.
What is the SMILES notation for 3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal?
The canonical SMILES for 3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal is Cc1cc(Br)cc2c1CCN(CCC=O)C2.
What is the InChIKey of 3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal?
The InChIKey is VJQSQJCWJZQTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-10-7-12(14)8-11-9-15(4-2-6-16)5-3-13(10)11/h6-8H,2-5,9H2,1H3.
What are the key properties of 3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal?
3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal has a molecular weight of 282.18 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal is sourced from PubChem (CID 155457652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).