4-[3-(4-chlorophenoxy)propyl]quinazolin-2-amine

C17H16ClN3O — CID 154004906

IUPAC4-[3-(4-chlorophenoxy)propyl]quinazolin-2-amine
SMILESNc1nc(CCCOc2ccc(Cl)cc2)c2ccccc2n1
InChIInChI=1S/C17H16ClN3O/c18-12-7-9-13(10-8-12)22-11-3-6-16-14-4-1-2-5-15(14)20-17(19)21-16/h1-2,4-5,7-10H,3,6,11H2,(H2,19,20,21)
InChIKeyQSNCMETZVNXTQO-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.88
Rot. Bonds5

About 4-[3-(4-chlorophenoxy)propyl]quinazolin-2-amine

4-[3-(4-chlorophenoxy)propyl]quinazolin-2-amine (PubChem CID 154004906) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 4-[3-(4-chlorophenoxy)propyl]quinazolin-2-amine.

Molecular Properties

Compound Name4-[3-(4-chlorophenoxy)propyl]quinazolin-2-amine
PubChem CID154004906
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name4-[3-(4-chlorophenoxy)propyl]quinazolin-2-amine
SMILESNc1nc(CCCOc2ccc(Cl)cc2)c2ccccc2n1
InChIInChI=1S/C17H16ClN3O/c18-12-7-9-13(10-8-12)22-11-3-6-16-14-4-1-2-5-15(14)20-17(19)21-16/h1-2,4-5,7-10H,3,6,11H2,(H2,19,20,21)
InChIKeyQSNCMETZVNXTQO-UHFFFAOYSA-N
XLogP3.88
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[3-(4-chlorophenoxy)propyl]quinazolin-2-amine?
The IUPAC name of 4-[3-(4-chlorophenoxy)propyl]quinazolin-2-amine (CID 154004906) is 4-[3-(4-chlorophenoxy)propyl]quinazolin-2-amine.
What is the SMILES notation for 4-[3-(4-chlorophenoxy)propyl]quinazolin-2-amine?
The canonical SMILES for 4-[3-(4-chlorophenoxy)propyl]quinazolin-2-amine is Nc1nc(CCCOc2ccc(Cl)cc2)c2ccccc2n1.
What is the InChIKey of 4-[3-(4-chlorophenoxy)propyl]quinazolin-2-amine?
The InChIKey is QSNCMETZVNXTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c18-12-7-9-13(10-8-12)22-11-3-6-16-14-4-1-2-5-15(14)20-17(19)21-16/h1-2,4-5,7-10H,3,6,11H2,(H2,19,20,21).
What are the key properties of 4-[3-(4-chlorophenoxy)propyl]quinazolin-2-amine?
4-[3-(4-chlorophenoxy)propyl]quinazolin-2-amine has a molecular weight of 313.79 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenoxy)propyl]quinazolin-2-amine is sourced from PubChem (CID 154004906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).