4-N-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine

C22H28N4O — CID 509566

IUPAC4-N-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine
SMILESCCCCCCOc1ccc(CCNc2ncnc3ccc(N)cc23)cc1
InChIInChI=1S/C22H28N4O/c1-2-3-4-5-14-27-19-9-6-17(7-10-19)12-13-24-22-20-15-18(23)8-11-21(20)25-16-26-22/h6-11,15-16H,2-5,12-14,23H2,1H3,(H,24,25,26)
InChIKeyBGNOLNWEDJWWJL-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.83
Rot. Bonds10

About 4-N-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine

4-N-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine (PubChem CID 509566) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-N-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine
PubChem CID509566
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name4-N-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine
SMILESCCCCCCOc1ccc(CCNc2ncnc3ccc(N)cc23)cc1
InChIInChI=1S/C22H28N4O/c1-2-3-4-5-14-27-19-9-6-17(7-10-19)12-13-24-22-20-15-18(23)8-11-21(20)25-16-26-22/h6-11,15-16H,2-5,12-14,23H2,1H3,(H,24,25,26)
InChIKeyBGNOLNWEDJWWJL-UHFFFAOYSA-N
XLogP4.83
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine (CID 509566) is 4-N-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine is CCCCCCOc1ccc(CCNc2ncnc3ccc(N)cc23)cc1.
What is the InChIKey of 4-N-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine?
The InChIKey is BGNOLNWEDJWWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-2-3-4-5-14-27-19-9-6-17(7-10-19)12-13-24-22-20-15-18(23)8-11-21(20)25-16-26-22/h6-11,15-16H,2-5,12-14,23H2,1H3,(H,24,25,26).
What are the key properties of 4-N-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine?
4-N-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine has a molecular weight of 364.49 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine is sourced from PubChem (CID 509566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).