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

C17H16ClN3O — CID 11358914

IUPAC2-(chloromethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
SMILESCOc1ccc(N(C)c2nc(CCl)nc3ccccc23)cc1
InChIInChI=1S/C17H16ClN3O/c1-21(12-7-9-13(22-2)10-8-12)17-14-5-3-4-6-15(14)19-16(11-18)20-17/h3-10H,11H2,1-2H3
InChIKeyHADKEDUVFJBONA-UHFFFAOYSA-N
MW313.79 g/mol
LogP4.15
Rot. Bonds4

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

2-(chloromethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine (PubChem CID 11358914) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name2-(chloromethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
PubChem CID11358914
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name2-(chloromethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
SMILESCOc1ccc(N(C)c2nc(CCl)nc3ccccc23)cc1
InChIInChI=1S/C17H16ClN3O/c1-21(12-7-9-13(22-2)10-8-12)17-14-5-3-4-6-15(14)19-16(11-18)20-17/h3-10H,11H2,1-2H3
InChIKeyHADKEDUVFJBONA-UHFFFAOYSA-N
XLogP4.15
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.15
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-methoxyphenyl)-N-methylquinazolin-4-amine?
The IUPAC name of 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine (CID 11358914) is 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine.
What is the SMILES notation for 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine?
The canonical SMILES for 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine is COc1ccc(N(C)c2nc(CCl)nc3ccccc23)cc1.
What is the InChIKey of 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine?
The InChIKey is HADKEDUVFJBONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-21(12-7-9-13(22-2)10-8-12)17-14-5-3-4-6-15(14)19-16(11-18)20-17/h3-10H,11H2,1-2H3.
What are the key properties of 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine?
2-(chloromethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine has a molecular weight of 313.79 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine is sourced from PubChem (CID 11358914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).