2-(chloromethyl)-N-(4-ethoxyphenyl)-N-methylquinazolin-4-amine

C18H18ClN3O — CID 68517238

IUPAC2-(chloromethyl)-N-(4-ethoxyphenyl)-N-methylquinazolin-4-amine
SMILESCCOc1ccc(N(C)c2nc(CCl)nc3ccccc23)cc1
InChIInChI=1S/C18H18ClN3O/c1-3-23-14-10-8-13(9-11-14)22(2)18-15-6-4-5-7-16(15)20-17(12-19)21-18/h4-11H,3,12H2,1-2H3
InChIKeyJSAVGRDLDBVBHC-UHFFFAOYSA-N
MW327.82 g/mol
LogP4.54
Rot. Bonds5

About 2-(chloromethyl)-N-(4-ethoxyphenyl)-N-methylquinazolin-4-amine

2-(chloromethyl)-N-(4-ethoxyphenyl)-N-methylquinazolin-4-amine (PubChem CID 68517238) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 2-(chloromethyl)-N-(4-ethoxyphenyl)-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name2-(chloromethyl)-N-(4-ethoxyphenyl)-N-methylquinazolin-4-amine
PubChem CID68517238
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name2-(chloromethyl)-N-(4-ethoxyphenyl)-N-methylquinazolin-4-amine
SMILESCCOc1ccc(N(C)c2nc(CCl)nc3ccccc23)cc1
InChIInChI=1S/C18H18ClN3O/c1-3-23-14-10-8-13(9-11-14)22(2)18-15-6-4-5-7-16(15)20-17(12-19)21-18/h4-11H,3,12H2,1-2H3
InChIKeyJSAVGRDLDBVBHC-UHFFFAOYSA-N
XLogP4.54
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-(4-ethoxyphenyl)-N-methylquinazolin-4-amine?
The IUPAC name of 2-(chloromethyl)-N-(4-ethoxyphenyl)-N-methylquinazolin-4-amine (CID 68517238) is 2-(chloromethyl)-N-(4-ethoxyphenyl)-N-methylquinazolin-4-amine.
What is the SMILES notation for 2-(chloromethyl)-N-(4-ethoxyphenyl)-N-methylquinazolin-4-amine?
The canonical SMILES for 2-(chloromethyl)-N-(4-ethoxyphenyl)-N-methylquinazolin-4-amine is CCOc1ccc(N(C)c2nc(CCl)nc3ccccc23)cc1.
What is the InChIKey of 2-(chloromethyl)-N-(4-ethoxyphenyl)-N-methylquinazolin-4-amine?
The InChIKey is JSAVGRDLDBVBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-3-23-14-10-8-13(9-11-14)22(2)18-15-6-4-5-7-16(15)20-17(12-19)21-18/h4-11H,3,12H2,1-2H3.
What are the key properties of 2-(chloromethyl)-N-(4-ethoxyphenyl)-N-methylquinazolin-4-amine?
2-(chloromethyl)-N-(4-ethoxyphenyl)-N-methylquinazolin-4-amine has a molecular weight of 327.82 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-(4-ethoxyphenyl)-N-methylquinazolin-4-amine is sourced from PubChem (CID 68517238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).