2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine

C16H16N2O3 — CID 56772452

IUPAC2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine
SMILESCOc1ccc(-c2nc3cc(N)cc(C)c3o2)cc1OC
InChIInChI=1S/C16H16N2O3/c1-9-6-11(17)8-12-15(9)21-16(18-12)10-4-5-13(19-2)14(7-10)20-3/h4-8H,17H2,1-3H3
InChIKeyIIWKSYZJOYIBHQ-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.40
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine

2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine (PubChem CID 56772452) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine
PubChem CID56772452
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine
SMILESCOc1ccc(-c2nc3cc(N)cc(C)c3o2)cc1OC
InChIInChI=1S/C16H16N2O3/c1-9-6-11(17)8-12-15(9)21-16(18-12)10-4-5-13(19-2)14(7-10)20-3/h4-8H,17H2,1-3H3
InChIKeyIIWKSYZJOYIBHQ-UHFFFAOYSA-N
XLogP3.40
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine (CID 56772452) is 2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine is COc1ccc(-c2nc3cc(N)cc(C)c3o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine?
The InChIKey is IIWKSYZJOYIBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-9-6-11(17)8-12-15(9)21-16(18-12)10-4-5-13(19-2)14(7-10)20-3/h4-8H,17H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine?
2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine has a molecular weight of 284.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 56772452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).