4-[3-(1,3-benzoxazol-5-yloxy)propoxy]aniline

C16H16N2O3 — CID 117098234

IUPAC4-[3-(1,3-benzoxazol-5-yloxy)propoxy]aniline
SMILESNc1ccc(OCCCOc2ccc3ocnc3c2)cc1
InChIInChI=1S/C16H16N2O3/c17-12-2-4-13(5-3-12)19-8-1-9-20-14-6-7-16-15(10-14)18-11-21-16/h2-7,10-11H,1,8-9,17H2
InChIKeyGBWBDYOCMPHWAI-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.26
Rot. Bonds6

About 4-[3-(1,3-benzoxazol-5-yloxy)propoxy]aniline

4-[3-(1,3-benzoxazol-5-yloxy)propoxy]aniline (PubChem CID 117098234) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[3-(1,3-benzoxazol-5-yloxy)propoxy]aniline.

Molecular Properties

Compound Name4-[3-(1,3-benzoxazol-5-yloxy)propoxy]aniline
PubChem CID117098234
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name4-[3-(1,3-benzoxazol-5-yloxy)propoxy]aniline
SMILESNc1ccc(OCCCOc2ccc3ocnc3c2)cc1
InChIInChI=1S/C16H16N2O3/c17-12-2-4-13(5-3-12)19-8-1-9-20-14-6-7-16-15(10-14)18-11-21-16/h2-7,10-11H,1,8-9,17H2
InChIKeyGBWBDYOCMPHWAI-UHFFFAOYSA-N
XLogP3.26
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzoxazol-5-yloxy)propoxy]aniline?
The IUPAC name of 4-[3-(1,3-benzoxazol-5-yloxy)propoxy]aniline (CID 117098234) is 4-[3-(1,3-benzoxazol-5-yloxy)propoxy]aniline.
What is the SMILES notation for 4-[3-(1,3-benzoxazol-5-yloxy)propoxy]aniline?
The canonical SMILES for 4-[3-(1,3-benzoxazol-5-yloxy)propoxy]aniline is Nc1ccc(OCCCOc2ccc3ocnc3c2)cc1.
What is the InChIKey of 4-[3-(1,3-benzoxazol-5-yloxy)propoxy]aniline?
The InChIKey is GBWBDYOCMPHWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-12-2-4-13(5-3-12)19-8-1-9-20-14-6-7-16-15(10-14)18-11-21-16/h2-7,10-11H,1,8-9,17H2.
What are the key properties of 4-[3-(1,3-benzoxazol-5-yloxy)propoxy]aniline?
4-[3-(1,3-benzoxazol-5-yloxy)propoxy]aniline has a molecular weight of 284.31 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzoxazol-5-yloxy)propoxy]aniline is sourced from PubChem (CID 117098234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).