azane;3-(4-bromophenyl)-1,4-dimethylisoquinoline

C17H17BrN2 — CID 175418781

IUPACazane;3-(4-bromophenyl)-1,4-dimethylisoquinoline
SMILESCc1nc(-c2ccc(Br)cc2)c(C)c2ccccc12.N
InChIInChI=1S/C17H14BrN.H3N/c1-11-15-5-3-4-6-16(15)12(2)19-17(11)13-7-9-14(18)10-8-13;/h3-10H,1-2H3;1H3
InChIKeyCCGCSDNKFLSJDC-UHFFFAOYSA-N
MW329.24 g/mol
LogP5.44
Rot. Bonds1

About azane;3-(4-bromophenyl)-1,4-dimethylisoquinoline

azane;3-(4-bromophenyl)-1,4-dimethylisoquinoline (PubChem CID 175418781) has the molecular formula C17H17BrN2 and a molecular weight of 329.24 g/mol. Its IUPAC name is azane;3-(4-bromophenyl)-1,4-dimethylisoquinoline.

Molecular Properties

Compound Nameazane;3-(4-bromophenyl)-1,4-dimethylisoquinoline
PubChem CID175418781
Molecular FormulaC17H17BrN2
Molecular Weight329.24 g/mol
Exact Mass328.06
IUPAC Nameazane;3-(4-bromophenyl)-1,4-dimethylisoquinoline
SMILESCc1nc(-c2ccc(Br)cc2)c(C)c2ccccc12.N
InChIInChI=1S/C17H14BrN.H3N/c1-11-15-5-3-4-6-16(15)12(2)19-17(11)13-7-9-14(18)10-8-13;/h3-10H,1-2H3;1H3
InChIKeyCCGCSDNKFLSJDC-UHFFFAOYSA-N
XLogP5.44
TPSA47.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.24
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azane;3-(4-bromophenyl)-1,4-dimethylisoquinoline?
The IUPAC name of azane;3-(4-bromophenyl)-1,4-dimethylisoquinoline (CID 175418781) is azane;3-(4-bromophenyl)-1,4-dimethylisoquinoline.
What is the SMILES notation for azane;3-(4-bromophenyl)-1,4-dimethylisoquinoline?
The canonical SMILES for azane;3-(4-bromophenyl)-1,4-dimethylisoquinoline is Cc1nc(-c2ccc(Br)cc2)c(C)c2ccccc12.N.
What is the InChIKey of azane;3-(4-bromophenyl)-1,4-dimethylisoquinoline?
The InChIKey is CCGCSDNKFLSJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN.H3N/c1-11-15-5-3-4-6-16(15)12(2)19-17(11)13-7-9-14(18)10-8-13;/h3-10H,1-2H3;1H3.
What are the key properties of azane;3-(4-bromophenyl)-1,4-dimethylisoquinoline?
azane;3-(4-bromophenyl)-1,4-dimethylisoquinoline has a molecular weight of 329.24 g/mol, XLogP of 5.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-(4-bromophenyl)-1,4-dimethylisoquinoline is sourced from PubChem (CID 175418781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).