2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline

C18H27BrN2 — CID 166370466

IUPAC2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(Br)cc2c1CN(CCN1CCCCCC1)CC2
InChIInChI=1S/C18H27BrN2/c1-15-12-17(19)13-16-6-9-21(14-18(15)16)11-10-20-7-4-2-3-5-8-20/h12-13H,2-11,14H2,1H3
InChIKeyHWYCWUCJMKQNRM-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.99
Rot. Bonds3

About 2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline

2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 166370466) has the molecular formula C18H27BrN2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID166370466
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC Name2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(Br)cc2c1CN(CCN1CCCCCC1)CC2
InChIInChI=1S/C18H27BrN2/c1-15-12-17(19)13-16-6-9-21(14-18(15)16)11-10-20-7-4-2-3-5-8-20/h12-13H,2-11,14H2,1H3
InChIKeyHWYCWUCJMKQNRM-UHFFFAOYSA-N
XLogP3.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[2-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethoxy]ethanol
CID 166304128
7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 163208204
3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal
CID 155457652
6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane
CID 143778307
1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 166198152
7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 110456688
N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 112699271
4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022945
1-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine
CID 803338
5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid
CID 120552663
2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82279835
5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 115962106

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline (CID 166370466) is 2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline is Cc1cc(Br)cc2c1CN(CCN1CCCCCC1)CC2.
What is the InChIKey of 2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is HWYCWUCJMKQNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2/c1-15-12-17(19)13-16-6-9-21(14-18(15)16)11-10-20-7-4-2-3-5-8-20/h12-13H,2-11,14H2,1H3.
What are the key properties of 2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline?
2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 351.33 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 166370466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).