3-methyl-4-(5-methyl-7,7a-dihydro-1,3-benzoxazol-2-yl)aniline

C15H16N2O — CID 149097677

IUPAC3-methyl-4-(5-methyl-7,7a-dihydro-1,3-benzoxazol-2-yl)aniline
SMILESCC1=CCC2OC(c3ccc(N)cc3C)=NC2=C1
InChIInChI=1S/C15H16N2O/c1-9-3-6-14-13(7-9)17-15(18-14)12-5-4-11(16)8-10(12)2/h3-5,7-8,14H,6,16H2,1-2H3
InChIKeyQTXUGJCKMNBBCD-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.96
Rot. Bonds1

About 3-methyl-4-(5-methyl-7,7a-dihydro-1,3-benzoxazol-2-yl)aniline

3-methyl-4-(5-methyl-7,7a-dihydro-1,3-benzoxazol-2-yl)aniline (PubChem CID 149097677) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-methyl-4-(5-methyl-7,7a-dihydro-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name3-methyl-4-(5-methyl-7,7a-dihydro-1,3-benzoxazol-2-yl)aniline
PubChem CID149097677
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-methyl-4-(5-methyl-7,7a-dihydro-1,3-benzoxazol-2-yl)aniline
SMILESCC1=CCC2OC(c3ccc(N)cc3C)=NC2=C1
InChIInChI=1S/C15H16N2O/c1-9-3-6-14-13(7-9)17-15(18-14)12-5-4-11(16)8-10(12)2/h3-5,7-8,14H,6,16H2,1-2H3
InChIKeyQTXUGJCKMNBBCD-UHFFFAOYSA-N
XLogP2.96
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-4-(5-methyl-7,7a-dihydro-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 3-methyl-4-(5-methyl-7,7a-dihydro-1,3-benzoxazol-2-yl)aniline (CID 149097677) is 3-methyl-4-(5-methyl-7,7a-dihydro-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 3-methyl-4-(5-methyl-7,7a-dihydro-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 3-methyl-4-(5-methyl-7,7a-dihydro-1,3-benzoxazol-2-yl)aniline is CC1=CCC2OC(c3ccc(N)cc3C)=NC2=C1.
What is the InChIKey of 3-methyl-4-(5-methyl-7,7a-dihydro-1,3-benzoxazol-2-yl)aniline?
The InChIKey is QTXUGJCKMNBBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-9-3-6-14-13(7-9)17-15(18-14)12-5-4-11(16)8-10(12)2/h3-5,7-8,14H,6,16H2,1-2H3.
What are the key properties of 3-methyl-4-(5-methyl-7,7a-dihydro-1,3-benzoxazol-2-yl)aniline?
3-methyl-4-(5-methyl-7,7a-dihydro-1,3-benzoxazol-2-yl)aniline has a molecular weight of 240.31 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(5-methyl-7,7a-dihydro-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 149097677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).