5-[3-(4-chlorophenyl)propoxy]quinazoline-2,4-diamine

C17H17ClN4O — CID 11558965

IUPAC5-[3-(4-chlorophenyl)propoxy]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(OCCCc3ccc(Cl)cc3)cccc2n1
InChIInChI=1S/C17H17ClN4O/c18-12-8-6-11(7-9-12)3-2-10-23-14-5-1-4-13-15(14)16(19)22-17(20)21-13/h1,4-9H,2-3,10H2,(H4,19,20,21,22)
InChIKeyGFBDNLDKGXLJCI-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.46
Rot. Bonds5

About 5-[3-(4-chlorophenyl)propoxy]quinazoline-2,4-diamine

5-[3-(4-chlorophenyl)propoxy]quinazoline-2,4-diamine (PubChem CID 11558965) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)propoxy]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)propoxy]quinazoline-2,4-diamine
PubChem CID11558965
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name5-[3-(4-chlorophenyl)propoxy]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(OCCCc3ccc(Cl)cc3)cccc2n1
InChIInChI=1S/C17H17ClN4O/c18-12-8-6-11(7-9-12)3-2-10-23-14-5-1-4-13-15(14)16(19)22-17(20)21-13/h1,4-9H,2-3,10H2,(H4,19,20,21,22)
InChIKeyGFBDNLDKGXLJCI-UHFFFAOYSA-N
XLogP3.46
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[3-(4-chlorophenyl)propoxy]quinazoline-2,4-diamine?
The IUPAC name of 5-[3-(4-chlorophenyl)propoxy]quinazoline-2,4-diamine (CID 11558965) is 5-[3-(4-chlorophenyl)propoxy]quinazoline-2,4-diamine.
What is the SMILES notation for 5-[3-(4-chlorophenyl)propoxy]quinazoline-2,4-diamine?
The canonical SMILES for 5-[3-(4-chlorophenyl)propoxy]quinazoline-2,4-diamine is Nc1nc(N)c2c(OCCCc3ccc(Cl)cc3)cccc2n1.
What is the InChIKey of 5-[3-(4-chlorophenyl)propoxy]quinazoline-2,4-diamine?
The InChIKey is GFBDNLDKGXLJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c18-12-8-6-11(7-9-12)3-2-10-23-14-5-1-4-13-15(14)16(19)22-17(20)21-13/h1,4-9H,2-3,10H2,(H4,19,20,21,22).
What are the key properties of 5-[3-(4-chlorophenyl)propoxy]quinazoline-2,4-diamine?
5-[3-(4-chlorophenyl)propoxy]quinazoline-2,4-diamine has a molecular weight of 328.80 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)propoxy]quinazoline-2,4-diamine is sourced from PubChem (CID 11558965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).