4-[2-(chloromethyl)phenyl]quinazolin-2-amine

C15H12ClN3 — CID 174529917

IUPAC4-[2-(chloromethyl)phenyl]quinazolin-2-amine
SMILESNc1nc(-c2ccccc2CCl)c2ccccc2n1
InChIInChI=1S/C15H12ClN3/c16-9-10-5-1-2-6-11(10)14-12-7-3-4-8-13(12)18-15(17)19-14/h1-8H,9H2,(H2,17,18,19)
InChIKeyPWXLIENMUCTMKW-UHFFFAOYSA-N
MW269.74 g/mol
LogP3.62
Rot. Bonds2

About 4-[2-(chloromethyl)phenyl]quinazolin-2-amine

4-[2-(chloromethyl)phenyl]quinazolin-2-amine (PubChem CID 174529917) has the molecular formula C15H12ClN3 and a molecular weight of 269.74 g/mol. Its IUPAC name is 4-[2-(chloromethyl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name4-[2-(chloromethyl)phenyl]quinazolin-2-amine
PubChem CID174529917
Molecular FormulaC15H12ClN3
Molecular Weight269.74 g/mol
Exact Mass269.07
IUPAC Name4-[2-(chloromethyl)phenyl]quinazolin-2-amine
SMILESNc1nc(-c2ccccc2CCl)c2ccccc2n1
InChIInChI=1S/C15H12ClN3/c16-9-10-5-1-2-6-11(10)14-12-7-3-4-8-13(12)18-15(17)19-14/h1-8H,9H2,(H2,17,18,19)
InChIKeyPWXLIENMUCTMKW-UHFFFAOYSA-N
XLogP3.62
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)phenyl]quinazolin-2-amine?
The IUPAC name of 4-[2-(chloromethyl)phenyl]quinazolin-2-amine (CID 174529917) is 4-[2-(chloromethyl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 4-[2-(chloromethyl)phenyl]quinazolin-2-amine?
The canonical SMILES for 4-[2-(chloromethyl)phenyl]quinazolin-2-amine is Nc1nc(-c2ccccc2CCl)c2ccccc2n1.
What is the InChIKey of 4-[2-(chloromethyl)phenyl]quinazolin-2-amine?
The InChIKey is PWXLIENMUCTMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3/c16-9-10-5-1-2-6-11(10)14-12-7-3-4-8-13(12)18-15(17)19-14/h1-8H,9H2,(H2,17,18,19).
What are the key properties of 4-[2-(chloromethyl)phenyl]quinazolin-2-amine?
4-[2-(chloromethyl)phenyl]quinazolin-2-amine has a molecular weight of 269.74 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 174529917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).