N-[2-(2,4-dichlorophenoxy)ethyl]quinazolin-4-amine

C16H13Cl2N3O — CID 12928809

IUPACN-[2-(2,4-dichlorophenoxy)ethyl]quinazolin-4-amine
SMILESClc1ccc(OCCNc2ncnc3ccccc23)c(Cl)c1
InChIInChI=1S/C16H13Cl2N3O/c17-11-5-6-15(13(18)9-11)22-8-7-19-16-12-3-1-2-4-14(12)20-10-21-16/h1-6,9-10H,7-8H2,(H,19,20,21)
InChIKeyPGCXAAOZOBWVHJ-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.43
Rot. Bonds5

About N-[2-(2,4-dichlorophenoxy)ethyl]quinazolin-4-amine

N-[2-(2,4-dichlorophenoxy)ethyl]quinazolin-4-amine (PubChem CID 12928809) has the molecular formula C16H13Cl2N3O and a molecular weight of 334.21 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenoxy)ethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenoxy)ethyl]quinazolin-4-amine
PubChem CID12928809
Molecular FormulaC16H13Cl2N3O
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC NameN-[2-(2,4-dichlorophenoxy)ethyl]quinazolin-4-amine
SMILESClc1ccc(OCCNc2ncnc3ccccc23)c(Cl)c1
InChIInChI=1S/C16H13Cl2N3O/c17-11-5-6-15(13(18)9-11)22-8-7-19-16-12-3-1-2-4-14(12)20-10-21-16/h1-6,9-10H,7-8H2,(H,19,20,21)
InChIKeyPGCXAAOZOBWVHJ-UHFFFAOYSA-N
XLogP4.43
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.43
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 N-[2-(2,4-dichlorophenoxy)ethyl]quinazolin-4-amine?
The IUPAC name of N-[2-(2,4-dichlorophenoxy)ethyl]quinazolin-4-amine (CID 12928809) is N-[2-(2,4-dichlorophenoxy)ethyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(2,4-dichlorophenoxy)ethyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(2,4-dichlorophenoxy)ethyl]quinazolin-4-amine is Clc1ccc(OCCNc2ncnc3ccccc23)c(Cl)c1.
What is the InChIKey of N-[2-(2,4-dichlorophenoxy)ethyl]quinazolin-4-amine?
The InChIKey is PGCXAAOZOBWVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O/c17-11-5-6-15(13(18)9-11)22-8-7-19-16-12-3-1-2-4-14(12)20-10-21-16/h1-6,9-10H,7-8H2,(H,19,20,21).
What are the key properties of N-[2-(2,4-dichlorophenoxy)ethyl]quinazolin-4-amine?
N-[2-(2,4-dichlorophenoxy)ethyl]quinazolin-4-amine has a molecular weight of 334.21 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenoxy)ethyl]quinazolin-4-amine is sourced from PubChem (CID 12928809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).