4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine

C16H13BrFN3 — CID 81427965

IUPAC4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1NCc1cccc2cccnc12
InChIInChI=1S/C16H13BrFN3/c17-12-7-14(19)15(8-13(12)18)21-9-11-4-1-3-10-5-2-6-20-16(10)11/h1-8,21H,9,19H2
InChIKeyWZRBGLXAQNJYLG-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.33
Rot. Bonds3

About 4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine

4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine (PubChem CID 81427965) has the molecular formula C16H13BrFN3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine
PubChem CID81427965
Molecular FormulaC16H13BrFN3
Molecular Weight346.20 g/mol
Exact Mass345.03
IUPAC Name4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1NCc1cccc2cccnc12
InChIInChI=1S/C16H13BrFN3/c17-12-7-14(19)15(8-13(12)18)21-9-11-4-1-3-10-5-2-6-20-16(10)11/h1-8,21H,9,19H2
InChIKeyWZRBGLXAQNJYLG-UHFFFAOYSA-N
XLogP4.33
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(quinolin-8-ylmethyl)aniline
CID 28616025
3-bromo-N-(quinolin-8-ylmethyl)pyridin-4-amine
CID 104777182
3-chloro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine
CID 104834766
4-methyl-2-N-(quinolin-8-ylmethyl)pyridine-2,5-diamine
CID 81426632
3-N-(quinolin-8-ylmethyl)benzene-1,3-diamine
CID 81428850
4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 66110547
5-bromo-N-(quinolin-8-ylmethyl)pyrimidin-2-amine
CID 78953418
5-methyl-3-N-(quinolin-8-ylmethyl)benzene-1,3-diamine
CID 115980853
4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 66110681
4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile
CID 114902063
4-bromo-2,6-dichloro-N-(quinolin-8-ylmethyl)aniline
CID 28992978
2-N,2-N-dimethyl-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine
CID 43726392

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine (CID 81427965) is 4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine is Nc1cc(Br)c(F)cc1NCc1cccc2cccnc12.
What is the InChIKey of 4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine?
The InChIKey is WZRBGLXAQNJYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3/c17-12-7-14(19)15(8-13(12)18)21-9-11-4-1-3-10-5-2-6-20-16(10)11/h1-8,21H,9,19H2.
What are the key properties of 4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine has a molecular weight of 346.20 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 81427965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).