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

C16H16N2O3 — CID 117098348

IUPAC3-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline
SMILESCc1nc2ccc(OCCOc3cccc(N)c3)cc2o1
InChIInChI=1S/C16H16N2O3/c1-11-18-15-6-5-14(10-16(15)21-11)20-8-7-19-13-4-2-3-12(17)9-13/h2-6,9-10H,7-8,17H2,1H3
InChIKeyUECBBNUMONZXLM-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.18
Rot. Bonds5

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

3-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline (PubChem CID 117098348) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline.

Molecular Properties

Compound Name3-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline
PubChem CID117098348
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name3-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline
SMILESCc1nc2ccc(OCCOc3cccc(N)c3)cc2o1
InChIInChI=1S/C16H16N2O3/c1-11-18-15-6-5-14(10-16(15)21-11)20-8-7-19-13-4-2-3-12(17)9-13/h2-6,9-10H,7-8,17H2,1H3
InChIKeyUECBBNUMONZXLM-UHFFFAOYSA-N
XLogP3.18
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline
CID 117098351
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498
6-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzoxazole
CID 175639874
2-methyl-6-(3-piperazin-1-ylpropoxy)-1,3-benzoxazole
CID 154630496
3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline
CID 83133247
4-(6-butoxy-1,3-benzoxazol-2-yl)aniline
CID 129018379
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
6-(azetidin-3-yloxy)-2-methyl-1,3-benzoxazole
CID 84672190
3-[2-(3-tert-butylphenoxy)ethoxy]aniline
CID 39386100
3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide
CID 117098113
N-(2-methyl-1,3-benzoxazol-6-yl)-3-phenoxypropanamide
CID 110729007
3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline
CID 39372047

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline?
The IUPAC name of 3-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline (CID 117098348) is 3-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline.
What is the SMILES notation for 3-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline?
The canonical SMILES for 3-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline is Cc1nc2ccc(OCCOc3cccc(N)c3)cc2o1.
What is the InChIKey of 3-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline?
The InChIKey is UECBBNUMONZXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-18-15-6-5-14(10-16(15)21-11)20-8-7-19-13-4-2-3-12(17)9-13/h2-6,9-10H,7-8,17H2,1H3.
What are the key properties of 3-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline?
3-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline has a molecular weight of 284.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline is sourced from PubChem (CID 117098348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).