4-(1,3-benzoxazol-2-ylmethoxy)aniline

C14H12N2O2 — CID 54908622

IUPAC4-(1,3-benzoxazol-2-ylmethoxy)aniline
SMILESNc1ccc(OCc2nc3ccccc3o2)cc1
InChIInChI=1S/C14H12N2O2/c15-10-5-7-11(8-6-10)17-9-14-16-12-3-1-2-4-13(12)18-14/h1-8H,9,15H2
InChIKeyRQQHLUCVKBUUDT-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.99
Rot. Bonds3

About 4-(1,3-benzoxazol-2-ylmethoxy)aniline

4-(1,3-benzoxazol-2-ylmethoxy)aniline (PubChem CID 54908622) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylmethoxy)aniline.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylmethoxy)aniline
PubChem CID54908622
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name4-(1,3-benzoxazol-2-ylmethoxy)aniline
SMILESNc1ccc(OCc2nc3ccccc3o2)cc1
InChIInChI=1S/C14H12N2O2/c15-10-5-7-11(8-6-10)17-9-14-16-12-3-1-2-4-13(12)18-14/h1-8H,9,15H2
InChIKeyRQQHLUCVKBUUDT-UHFFFAOYSA-N
XLogP2.99
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-phenylphenoxy)methyl]-1,3-benzoxazole
CID 4963555
2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,3-benzoxazole
CID 139801783
3-(1,3-benzoxazol-2-ylmethoxy)benzonitrile
CID 47118122
4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline
CID 43299327
4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline
CID 43174518
4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid
CID 107671276
1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea
CID 134466042
7-(1,3-benzoxazol-2-ylmethoxy)-4-ethylchromen-2-one
CID 9354998
1-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 106486021
ethane;2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-benzoxazole
CID 162737559
2-(phenoxymethyl)-5-phenyl-1,3-benzoxazole
CID 154096140
2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid
CID 61398083

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylmethoxy)aniline?
The IUPAC name of 4-(1,3-benzoxazol-2-ylmethoxy)aniline (CID 54908622) is 4-(1,3-benzoxazol-2-ylmethoxy)aniline.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylmethoxy)aniline?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylmethoxy)aniline is Nc1ccc(OCc2nc3ccccc3o2)cc1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylmethoxy)aniline?
The InChIKey is RQQHLUCVKBUUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c15-10-5-7-11(8-6-10)17-9-14-16-12-3-1-2-4-13(12)18-14/h1-8H,9,15H2.
What are the key properties of 4-(1,3-benzoxazol-2-ylmethoxy)aniline?
4-(1,3-benzoxazol-2-ylmethoxy)aniline has a molecular weight of 240.26 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylmethoxy)aniline is sourced from PubChem (CID 54908622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).