2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine

C23H20BrN3 — CID 46086052

IUPAC2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine
SMILESBrc1cccc(-c2nc(NCCCc3ccccc3)c3ccccc3n2)c1
InChIInChI=1S/C23H20BrN3/c24-19-12-6-11-18(16-19)22-26-21-14-5-4-13-20(21)23(27-22)25-15-7-10-17-8-2-1-3-9-17/h1-6,8-9,11-14,16H,7,10,15H2,(H,25,26,27)
InChIKeyINQBSFFXSUXPII-UHFFFAOYSA-N
MW418.34 g/mol
LogP6.10
Rot. Bonds6

About 2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine

2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine (PubChem CID 46086052) has the molecular formula C23H20BrN3 and a molecular weight of 418.34 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine
PubChem CID46086052
Molecular FormulaC23H20BrN3
Molecular Weight418.34 g/mol
Exact Mass417.08
IUPAC Name2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine
SMILESBrc1cccc(-c2nc(NCCCc3ccccc3)c3ccccc3n2)c1
InChIInChI=1S/C23H20BrN3/c24-19-12-6-11-18(16-19)22-26-21-14-5-4-13-20(21)23(27-22)25-15-7-10-17-8-2-1-3-9-17/h1-6,8-9,11-14,16H,7,10,15H2,(H,25,26,27)
InChIKeyINQBSFFXSUXPII-UHFFFAOYSA-N
XLogP6.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine?
The IUPAC name of 2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine (CID 46086052) is 2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine.
What is the SMILES notation for 2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine?
The canonical SMILES for 2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine is Brc1cccc(-c2nc(NCCCc3ccccc3)c3ccccc3n2)c1.
What is the InChIKey of 2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine?
The InChIKey is INQBSFFXSUXPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3/c24-19-12-6-11-18(16-19)22-26-21-14-5-4-13-20(21)23(27-22)25-15-7-10-17-8-2-1-3-9-17/h1-6,8-9,11-14,16H,7,10,15H2,(H,25,26,27).
What are the key properties of 2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine?
2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine has a molecular weight of 418.34 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine is sourced from PubChem (CID 46086052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).