3-methoxy-2-(2-phenylquinazolin-4-yl)aniline

C21H17N3O — CID 22397130

IUPAC3-methoxy-2-(2-phenylquinazolin-4-yl)aniline
SMILESCOc1cccc(N)c1-c1nc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C21H17N3O/c1-25-18-13-7-11-16(22)19(18)20-15-10-5-6-12-17(15)23-21(24-20)14-8-3-2-4-9-14/h2-13H,22H2,1H3
InChIKeyCRVKPLCHCGEYJD-UHFFFAOYSA-N
MW327.39 g/mol
LogP4.55
Rot. Bonds3

About 3-methoxy-2-(2-phenylquinazolin-4-yl)aniline

3-methoxy-2-(2-phenylquinazolin-4-yl)aniline (PubChem CID 22397130) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-methoxy-2-(2-phenylquinazolin-4-yl)aniline.

Molecular Properties

Compound Name3-methoxy-2-(2-phenylquinazolin-4-yl)aniline
PubChem CID22397130
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name3-methoxy-2-(2-phenylquinazolin-4-yl)aniline
SMILESCOc1cccc(N)c1-c1nc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C21H17N3O/c1-25-18-13-7-11-16(22)19(18)20-15-10-5-6-12-17(15)23-21(24-20)14-8-3-2-4-9-14/h2-13H,22H2,1H3
InChIKeyCRVKPLCHCGEYJD-UHFFFAOYSA-N
XLogP4.55
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
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 3-methoxy-2-(2-phenylquinazolin-4-yl)aniline?
The IUPAC name of 3-methoxy-2-(2-phenylquinazolin-4-yl)aniline (CID 22397130) is 3-methoxy-2-(2-phenylquinazolin-4-yl)aniline.
What is the SMILES notation for 3-methoxy-2-(2-phenylquinazolin-4-yl)aniline?
The canonical SMILES for 3-methoxy-2-(2-phenylquinazolin-4-yl)aniline is COc1cccc(N)c1-c1nc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 3-methoxy-2-(2-phenylquinazolin-4-yl)aniline?
The InChIKey is CRVKPLCHCGEYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O/c1-25-18-13-7-11-16(22)19(18)20-15-10-5-6-12-17(15)23-21(24-20)14-8-3-2-4-9-14/h2-13H,22H2,1H3.
What are the key properties of 3-methoxy-2-(2-phenylquinazolin-4-yl)aniline?
3-methoxy-2-(2-phenylquinazolin-4-yl)aniline has a molecular weight of 327.39 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(2-phenylquinazolin-4-yl)aniline is sourced from PubChem (CID 22397130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).