1-(8-bromoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;1-(8-bromoquinolin-2-yl)ethanone

C34H33Br2N3O — CID 159104823

IUPAC1-(8-bromoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;1-(8-bromoquinolin-2-yl)ethanone
SMILESC/C(=N\c1c(C(C)C)cccc1C(C)C)c1ccc2cccc(Br)c2n1.CC(=O)c1ccc2cccc(Br)c2n1
InChIInChI=1S/C23H25BrN2.C11H8BrNO/c1-14(2)18-9-7-10-19(15(3)4)23(18)25-16(5)21-13-12-17-8-6-11-20(24)22(17)26-21;1-7(14)10-6-5-8-3-2-4-9(12)11(8)13-10/h6-15H,1-5H3;2-6H,1H3/b25-16+;
InChIKeyKDSZWRUCLUEDEP-SRTPWMEPSA-N
MW659.47 g/mol
LogP10.58
Rot. Bonds5

About 1-(8-bromoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;1-(8-bromoquinolin-2-yl)ethanone

1-(8-bromoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;1-(8-bromoquinolin-2-yl)ethanone (PubChem CID 159104823) has the molecular formula C34H33Br2N3O and a molecular weight of 659.47 g/mol. Its IUPAC name is 1-(8-bromoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;1-(8-bromoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(8-bromoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;1-(8-bromoquinolin-2-yl)ethanone
PubChem CID159104823
Molecular FormulaC34H33Br2N3O
Molecular Weight659.47 g/mol
Exact Mass657.10
IUPAC Name1-(8-bromoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;1-(8-bromoquinolin-2-yl)ethanone
SMILESC/C(=N\c1c(C(C)C)cccc1C(C)C)c1ccc2cccc(Br)c2n1.CC(=O)c1ccc2cccc(Br)c2n1
InChIInChI=1S/C23H25BrN2.C11H8BrNO/c1-14(2)18-9-7-10-19(15(3)4)23(18)25-16(5)21-13-12-17-8-6-11-20(24)22(17)26-21;1-7(14)10-6-5-8-3-2-4-9(12)11(8)13-10/h6-15H,1-5H3;2-6H,1H3/b25-16+;
InChIKeyKDSZWRUCLUEDEP-SRTPWMEPSA-N
XLogP10.58
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.47
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(8-bromoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;1-(8-bromoquinolin-2-yl)ethanone?
The IUPAC name of 1-(8-bromoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;1-(8-bromoquinolin-2-yl)ethanone (CID 159104823) is 1-(8-bromoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;1-(8-bromoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(8-bromoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;1-(8-bromoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(8-bromoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;1-(8-bromoquinolin-2-yl)ethanone is C/C(=N\c1c(C(C)C)cccc1C(C)C)c1ccc2cccc(Br)c2n1.CC(=O)c1ccc2cccc(Br)c2n1.
What is the InChIKey of 1-(8-bromoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;1-(8-bromoquinolin-2-yl)ethanone?
The InChIKey is KDSZWRUCLUEDEP-SRTPWMEPSA-N. The full InChI is InChI=1S/C23H25BrN2.C11H8BrNO/c1-14(2)18-9-7-10-19(15(3)4)23(18)25-16(5)21-13-12-17-8-6-11-20(24)22(17)26-21;1-7(14)10-6-5-8-3-2-4-9(12)11(8)13-10/h6-15H,1-5H3;2-6H,1H3/b25-16+;.
What are the key properties of 1-(8-bromoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;1-(8-bromoquinolin-2-yl)ethanone?
1-(8-bromoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;1-(8-bromoquinolin-2-yl)ethanone has a molecular weight of 659.47 g/mol, XLogP of 10.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;1-(8-bromoquinolin-2-yl)ethanone is sourced from PubChem (CID 159104823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).