7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride

C12H16BrCl2N — CID 163208204

IUPAC7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1cc(Br)cc2c1CCN(CCCl)C2.Cl
InChIInChI=1S/C12H15BrClN.ClH/c1-9-6-11(13)7-10-8-15(5-3-14)4-2-12(9)10;/h6-7H,2-5,8H2,1H3;1H
InChIKeyQQPYVMQFOWGKGN-UHFFFAOYSA-N
MW325.08 g/mol
LogP3.78
Rot. Bonds2

About 7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride

7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 163208204) has the molecular formula C12H16BrCl2N and a molecular weight of 325.08 g/mol. Its IUPAC name is 7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID163208204
Molecular FormulaC12H16BrCl2N
Molecular Weight325.08 g/mol
Exact Mass322.98
IUPAC Name7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1cc(Br)cc2c1CCN(CCCl)C2.Cl
InChIInChI=1S/C12H15BrClN.ClH/c1-9-6-11(13)7-10-8-15(5-3-14)4-2-12(9)10;/h6-7H,2-5,8H2,1H3;1H
InChIKeyQQPYVMQFOWGKGN-UHFFFAOYSA-N
XLogP3.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanal
CID 155457652
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
2-(3-aminopropyl)-7-methyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 82581888
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
5,7-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline
CID 58157202
4-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethynylbutan-1-amine
CID 143182372
ethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline
CID 143140384
ethane;2-ethyl-5-methyl-3,4-dihydro-1H-isoquinoline
CID 162382873

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 163208204) is 7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is Cc1cc(Br)cc2c1CCN(CCCl)C2.Cl.
What is the InChIKey of 7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is QQPYVMQFOWGKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN.ClH/c1-9-6-11(13)7-10-8-15(5-3-14)4-2-12(9)10;/h6-7H,2-5,8H2,1H3;1H.
What are the key properties of 7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 325.08 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(2-chloroethyl)-5-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 163208204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).