6-bromo-4,4-diethyl-1-propan-2-yl-3H-isoquinoline

C16H22BrN — CID 18680167

IUPAC6-bromo-4,4-diethyl-1-propan-2-yl-3H-isoquinoline
SMILESCCC1(CC)CN=C(C(C)C)c2ccc(Br)cc21
InChIInChI=1S/C16H22BrN/c1-5-16(6-2)10-18-15(11(3)4)13-8-7-12(17)9-14(13)16/h7-9,11H,5-6,10H2,1-4H3
InChIKeyUAGYPSILZNFTAT-UHFFFAOYSA-N
MW308.26 g/mol
LogP4.97
Rot. Bonds3

About 6-bromo-4,4-diethyl-1-propan-2-yl-3H-isoquinoline

6-bromo-4,4-diethyl-1-propan-2-yl-3H-isoquinoline (PubChem CID 18680167) has the molecular formula C16H22BrN and a molecular weight of 308.26 g/mol. Its IUPAC name is 6-bromo-4,4-diethyl-1-propan-2-yl-3H-isoquinoline.

Molecular Properties

Compound Name6-bromo-4,4-diethyl-1-propan-2-yl-3H-isoquinoline
PubChem CID18680167
Molecular FormulaC16H22BrN
Molecular Weight308.26 g/mol
Exact Mass307.09
IUPAC Name6-bromo-4,4-diethyl-1-propan-2-yl-3H-isoquinoline
SMILESCCC1(CC)CN=C(C(C)C)c2ccc(Br)cc21
InChIInChI=1S/C16H22BrN/c1-5-16(6-2)10-18-15(11(3)4)13-8-7-12(17)9-14(13)16/h7-9,11H,5-6,10H2,1-4H3
InChIKeyUAGYPSILZNFTAT-UHFFFAOYSA-N
XLogP4.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,4-diethyl-1-propan-2-yl-3H-isoquinoline?
The IUPAC name of 6-bromo-4,4-diethyl-1-propan-2-yl-3H-isoquinoline (CID 18680167) is 6-bromo-4,4-diethyl-1-propan-2-yl-3H-isoquinoline.
What is the SMILES notation for 6-bromo-4,4-diethyl-1-propan-2-yl-3H-isoquinoline?
The canonical SMILES for 6-bromo-4,4-diethyl-1-propan-2-yl-3H-isoquinoline is CCC1(CC)CN=C(C(C)C)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-4,4-diethyl-1-propan-2-yl-3H-isoquinoline?
The InChIKey is UAGYPSILZNFTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN/c1-5-16(6-2)10-18-15(11(3)4)13-8-7-12(17)9-14(13)16/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of 6-bromo-4,4-diethyl-1-propan-2-yl-3H-isoquinoline?
6-bromo-4,4-diethyl-1-propan-2-yl-3H-isoquinoline has a molecular weight of 308.26 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,4-diethyl-1-propan-2-yl-3H-isoquinoline is sourced from PubChem (CID 18680167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).