4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]aniline

C15H14N2O — CID 648914

IUPAC4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]aniline
SMILESCc1ccc2nc(Cc3ccc(N)cc3)oc2c1
InChIInChI=1S/C15H14N2O/c1-10-2-7-13-14(8-10)18-15(17-13)9-11-3-5-12(16)6-4-11/h2-8H,9,16H2,1H3
InChIKeyZNLFWZMTRFKKRA-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.31
Rot. Bonds2

About 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]aniline

4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]aniline (PubChem CID 648914) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]aniline
PubChem CID648914
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]aniline
SMILESCc1ccc2nc(Cc3ccc(N)cc3)oc2c1
InChIInChI=1S/C15H14N2O/c1-10-2-7-13-14(8-10)18-15(17-13)9-11-3-5-12(16)6-4-11/h2-8H,9,16H2,1H3
InChIKeyZNLFWZMTRFKKRA-UHFFFAOYSA-N
XLogP3.31
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]aniline?
The IUPAC name of 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]aniline (CID 648914) is 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]aniline?
The canonical SMILES for 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]aniline is Cc1ccc2nc(Cc3ccc(N)cc3)oc2c1.
What is the InChIKey of 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]aniline?
The InChIKey is ZNLFWZMTRFKKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c1-10-2-7-13-14(8-10)18-15(17-13)9-11-3-5-12(16)6-4-11/h2-8H,9,16H2,1H3.
What are the key properties of 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]aniline?
4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]aniline has a molecular weight of 238.29 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]aniline is sourced from PubChem (CID 648914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).