1-N-(3-bromoquinolin-8-yl)-4-methylbenzene-1,3-diamine

C16H14BrN3 — CID 116783104

IUPAC1-N-(3-bromoquinolin-8-yl)-4-methylbenzene-1,3-diamine
SMILESCc1ccc(Nc2cccc3cc(Br)cnc23)cc1N
InChIInChI=1S/C16H14BrN3/c1-10-5-6-13(8-14(10)18)20-15-4-2-3-11-7-12(17)9-19-16(11)15/h2-9,20H,18H2,1H3
InChIKeyAMCLJWLWLUSSIM-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.63
Rot. Bonds2

About 1-N-(3-bromoquinolin-8-yl)-4-methylbenzene-1,3-diamine

1-N-(3-bromoquinolin-8-yl)-4-methylbenzene-1,3-diamine (PubChem CID 116783104) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-N-(3-bromoquinolin-8-yl)-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-bromoquinolin-8-yl)-4-methylbenzene-1,3-diamine
PubChem CID116783104
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC Name1-N-(3-bromoquinolin-8-yl)-4-methylbenzene-1,3-diamine
SMILESCc1ccc(Nc2cccc3cc(Br)cnc23)cc1N
InChIInChI=1S/C16H14BrN3/c1-10-5-6-13(8-14(10)18)20-15-4-2-3-11-7-12(17)9-19-16(11)15/h2-9,20H,18H2,1H3
InChIKeyAMCLJWLWLUSSIM-UHFFFAOYSA-N
XLogP4.63
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-bromoquinolin-8-yl)-4-methylbenzene-1,3-diamine?
The IUPAC name of 1-N-(3-bromoquinolin-8-yl)-4-methylbenzene-1,3-diamine (CID 116783104) is 1-N-(3-bromoquinolin-8-yl)-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-(3-bromoquinolin-8-yl)-4-methylbenzene-1,3-diamine?
The canonical SMILES for 1-N-(3-bromoquinolin-8-yl)-4-methylbenzene-1,3-diamine is Cc1ccc(Nc2cccc3cc(Br)cnc23)cc1N.
What is the InChIKey of 1-N-(3-bromoquinolin-8-yl)-4-methylbenzene-1,3-diamine?
The InChIKey is AMCLJWLWLUSSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c1-10-5-6-13(8-14(10)18)20-15-4-2-3-11-7-12(17)9-19-16(11)15/h2-9,20H,18H2,1H3.
What are the key properties of 1-N-(3-bromoquinolin-8-yl)-4-methylbenzene-1,3-diamine?
1-N-(3-bromoquinolin-8-yl)-4-methylbenzene-1,3-diamine has a molecular weight of 328.21 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-bromoquinolin-8-yl)-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 116783104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).