6-bromo-2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline

C17H17BrClN — CID 126572298

IUPAC6-bromo-2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc(Cl)c1CN1CCc2cc(Br)ccc2C1
InChIInChI=1S/C17H17BrClN/c1-12-3-2-4-17(19)16(12)11-20-8-7-13-9-15(18)6-5-14(13)10-20/h2-6,9H,7-8,10-11H2,1H3
InChIKeyNDDGYOSWUSREQT-UHFFFAOYSA-N
MW350.69 g/mol
LogP4.97
Rot. Bonds2

About 6-bromo-2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline

6-bromo-2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 126572298) has the molecular formula C17H17BrClN and a molecular weight of 350.69 g/mol. Its IUPAC name is 6-bromo-2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-bromo-2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID126572298
Molecular FormulaC17H17BrClN
Molecular Weight350.69 g/mol
Exact Mass349.02
IUPAC Name6-bromo-2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc(Cl)c1CN1CCc2cc(Br)ccc2C1
InChIInChI=1S/C17H17BrClN/c1-12-3-2-4-17(19)16(12)11-20-8-7-13-9-15(18)6-5-14(13)10-20/h2-6,9H,7-8,10-11H2,1H3
InChIKeyNDDGYOSWUSREQT-UHFFFAOYSA-N
XLogP4.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.69
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-Chlorobenzyl)-1,2,3,4-tetrahydroisoquinoline
CID 792349
2-(3-Chlorobenzyl)-1,2,3,4-tetrahydroisoquinoline
CID 22200136
(S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 70876787
7-Bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline
CID 21393859
6-Bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline
CID 116488624
2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 22200134
7-Bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline
CID 83900075
7-Bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 137964647
4-(3-Bromophenyl)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 22386903
6-bromo-2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 126573105
6-bromo-2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 135206580
6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 139382845

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-bromo-2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 126572298) is 6-bromo-2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-bromo-2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-bromo-2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline is Cc1cccc(Cl)c1CN1CCc2cc(Br)ccc2C1.
What is the InChIKey of 6-bromo-2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is NDDGYOSWUSREQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN/c1-12-3-2-4-17(19)16(12)11-20-8-7-13-9-15(18)6-5-14(13)10-20/h2-6,9H,7-8,10-11H2,1H3.
What are the key properties of 6-bromo-2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
6-bromo-2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 350.69 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 126572298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).