4-[7-(4-methylphenoxy)heptyl]quinazolin-2-amine

C22H27N3O — CID 154005030

IUPAC4-[7-(4-methylphenoxy)heptyl]quinazolin-2-amine
SMILESCc1ccc(OCCCCCCCc2nc(N)nc3ccccc23)cc1
InChIInChI=1S/C22H27N3O/c1-17-12-14-18(15-13-17)26-16-8-4-2-3-5-10-20-19-9-6-7-11-21(19)25-22(23)24-20/h6-7,9,11-15H,2-5,8,10,16H2,1H3,(H2,23,24,25)
InChIKeyLJUAWEKCNBVRTE-UHFFFAOYSA-N
MW349.48 g/mol
LogP5.09
Rot. Bonds9

About 4-[7-(4-methylphenoxy)heptyl]quinazolin-2-amine

4-[7-(4-methylphenoxy)heptyl]quinazolin-2-amine (PubChem CID 154005030) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-[7-(4-methylphenoxy)heptyl]quinazolin-2-amine.

Molecular Properties

Compound Name4-[7-(4-methylphenoxy)heptyl]quinazolin-2-amine
PubChem CID154005030
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name4-[7-(4-methylphenoxy)heptyl]quinazolin-2-amine
SMILESCc1ccc(OCCCCCCCc2nc(N)nc3ccccc23)cc1
InChIInChI=1S/C22H27N3O/c1-17-12-14-18(15-13-17)26-16-8-4-2-3-5-10-20-19-9-6-7-11-21(19)25-22(23)24-20/h6-7,9,11-15H,2-5,8,10,16H2,1H3,(H2,23,24,25)
InChIKeyLJUAWEKCNBVRTE-UHFFFAOYSA-N
XLogP5.09
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.09
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-[7-(4-methylphenoxy)heptyl]quinazolin-2-amine?
The IUPAC name of 4-[7-(4-methylphenoxy)heptyl]quinazolin-2-amine (CID 154005030) is 4-[7-(4-methylphenoxy)heptyl]quinazolin-2-amine.
What is the SMILES notation for 4-[7-(4-methylphenoxy)heptyl]quinazolin-2-amine?
The canonical SMILES for 4-[7-(4-methylphenoxy)heptyl]quinazolin-2-amine is Cc1ccc(OCCCCCCCc2nc(N)nc3ccccc23)cc1.
What is the InChIKey of 4-[7-(4-methylphenoxy)heptyl]quinazolin-2-amine?
The InChIKey is LJUAWEKCNBVRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-17-12-14-18(15-13-17)26-16-8-4-2-3-5-10-20-19-9-6-7-11-21(19)25-22(23)24-20/h6-7,9,11-15H,2-5,8,10,16H2,1H3,(H2,23,24,25).
What are the key properties of 4-[7-(4-methylphenoxy)heptyl]quinazolin-2-amine?
4-[7-(4-methylphenoxy)heptyl]quinazolin-2-amine has a molecular weight of 349.48 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-methylphenoxy)heptyl]quinazolin-2-amine is sourced from PubChem (CID 154005030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).