N-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine

C17H14BrFN2 — CID 81431405

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine
SMILESCc1ccc(NCc2ccc(Br)c(F)c2)c2cccnc12
InChIInChI=1S/C17H14BrFN2/c1-11-4-7-16(13-3-2-8-20-17(11)13)21-10-12-5-6-14(18)15(19)9-12/h2-9,21H,10H2,1H3
InChIKeyUALULPKVAUGSNG-UHFFFAOYSA-N
MW345.22 g/mol
LogP5.06
Rot. Bonds3

About N-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine

N-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine (PubChem CID 81431405) has the molecular formula C17H14BrFN2 and a molecular weight of 345.22 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine
PubChem CID81431405
Molecular FormulaC17H14BrFN2
Molecular Weight345.22 g/mol
Exact Mass344.03
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine
SMILESCc1ccc(NCc2ccc(Br)c(F)c2)c2cccnc12
InChIInChI=1S/C17H14BrFN2/c1-11-4-7-16(13-3-2-8-20-17(11)13)21-10-12-5-6-14(18)15(19)9-12/h2-9,21H,10H2,1H3
InChIKeyUALULPKVAUGSNG-UHFFFAOYSA-N
XLogP5.06
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.22
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine (CID 81431405) is N-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine is Cc1ccc(NCc2ccc(Br)c(F)c2)c2cccnc12.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine?
The InChIKey is UALULPKVAUGSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2/c1-11-4-7-16(13-3-2-8-20-17(11)13)21-10-12-5-6-14(18)15(19)9-12/h2-9,21H,10H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine?
N-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine has a molecular weight of 345.22 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine is sourced from PubChem (CID 81431405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).