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

C16H16N2O3 — CID 117098351

IUPAC4-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline
SMILESCc1nc2ccc(OCCOc3ccc(N)cc3)cc2o1
InChIInChI=1S/C16H16N2O3/c1-11-18-15-7-6-14(10-16(15)21-11)20-9-8-19-13-4-2-12(17)3-5-13/h2-7,10H,8-9,17H2,1H3
InChIKeyMCDVVMJWAPNWPT-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.18
Rot. Bonds5

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

4-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline (PubChem CID 117098351) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline.

Molecular Properties

Compound Name4-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline
PubChem CID117098351
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name4-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline
SMILESCc1nc2ccc(OCCOc3ccc(N)cc3)cc2o1
InChIInChI=1S/C16H16N2O3/c1-11-18-15-7-6-14(10-16(15)21-11)20-9-8-19-13-4-2-12(17)3-5-13/h2-7,10H,8-9,17H2,1H3
InChIKeyMCDVVMJWAPNWPT-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': '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-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline?
The IUPAC name of 4-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline (CID 117098351) is 4-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline.
What is the SMILES notation for 4-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline?
The canonical SMILES for 4-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline is Cc1nc2ccc(OCCOc3ccc(N)cc3)cc2o1.
What is the InChIKey of 4-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline?
The InChIKey is MCDVVMJWAPNWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-18-15-7-6-14(10-16(15)21-11)20-9-8-19-13-4-2-12(17)3-5-13/h2-7,10H,8-9,17H2,1H3.
What are the key properties of 4-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline?
4-[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 4-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline is sourced from PubChem (CID 117098351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).