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

C16H15ClN4 — CID 509542

IUPAC4-N-[2-(2-chlorophenyl)ethyl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NCCc3ccccc3Cl)c2c1
InChIInChI=1S/C16H15ClN4/c17-14-4-2-1-3-11(14)7-8-19-16-13-9-12(18)5-6-15(13)20-10-21-16/h1-6,9-10H,7-8,18H2,(H,19,20,21)
InChIKeyNQZISPJRVMSDSB-UHFFFAOYSA-N
MW298.78 g/mol
LogP3.52
Rot. Bonds4

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

4-N-[2-(2-chlorophenyl)ethyl]quinazoline-4,6-diamine (PubChem CID 509542) has the molecular formula C16H15ClN4 and a molecular weight of 298.78 g/mol. Its IUPAC name is 4-N-[2-(2-chlorophenyl)ethyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(2-chlorophenyl)ethyl]quinazoline-4,6-diamine
PubChem CID509542
Molecular FormulaC16H15ClN4
Molecular Weight298.78 g/mol
Exact Mass298.10
IUPAC Name4-N-[2-(2-chlorophenyl)ethyl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NCCc3ccccc3Cl)c2c1
InChIInChI=1S/C16H15ClN4/c17-14-4-2-1-3-11(14)7-8-19-16-13-9-12(18)5-6-15(13)20-10-21-16/h1-6,9-10H,7-8,18H2,(H,19,20,21)
InChIKeyNQZISPJRVMSDSB-UHFFFAOYSA-N
XLogP3.52
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.78
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(2-chlorophenyl)ethyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[2-(2-chlorophenyl)ethyl]quinazoline-4,6-diamine (CID 509542) is 4-N-[2-(2-chlorophenyl)ethyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[2-(2-chlorophenyl)ethyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[2-(2-chlorophenyl)ethyl]quinazoline-4,6-diamine is Nc1ccc2ncnc(NCCc3ccccc3Cl)c2c1.
What is the InChIKey of 4-N-[2-(2-chlorophenyl)ethyl]quinazoline-4,6-diamine?
The InChIKey is NQZISPJRVMSDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4/c17-14-4-2-1-3-11(14)7-8-19-16-13-9-12(18)5-6-15(13)20-10-21-16/h1-6,9-10H,7-8,18H2,(H,19,20,21).
What are the key properties of 4-N-[2-(2-chlorophenyl)ethyl]quinazoline-4,6-diamine?
4-N-[2-(2-chlorophenyl)ethyl]quinazoline-4,6-diamine has a molecular weight of 298.78 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(2-chlorophenyl)ethyl]quinazoline-4,6-diamine is sourced from PubChem (CID 509542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).