2-[N-(1,3-benzoxazol-2-ylmethyl)-4-bromoanilino]ethanol

C16H15BrN2O2 — CID 71852885

IUPAC2-[N-(1,3-benzoxazol-2-ylmethyl)-4-bromoanilino]ethanol
SMILESOCCN(Cc1nc2ccccc2o1)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O2/c17-12-5-7-13(8-6-12)19(9-10-20)11-16-18-14-3-1-2-4-15(14)21-16/h1-8,20H,9-11H2
InChIKeyDOUAKGTVSMXWPB-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.59
Rot. Bonds5

About 2-[N-(1,3-benzoxazol-2-ylmethyl)-4-bromoanilino]ethanol

2-[N-(1,3-benzoxazol-2-ylmethyl)-4-bromoanilino]ethanol (PubChem CID 71852885) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-[N-(1,3-benzoxazol-2-ylmethyl)-4-bromoanilino]ethanol.

Molecular Properties

Compound Name2-[N-(1,3-benzoxazol-2-ylmethyl)-4-bromoanilino]ethanol
PubChem CID71852885
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name2-[N-(1,3-benzoxazol-2-ylmethyl)-4-bromoanilino]ethanol
SMILESOCCN(Cc1nc2ccccc2o1)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O2/c17-12-5-7-13(8-6-12)19(9-10-20)11-16-18-14-3-1-2-4-15(14)21-16/h1-8,20H,9-11H2
InChIKeyDOUAKGTVSMXWPB-UHFFFAOYSA-N
XLogP3.59
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(1,3-benzoxazol-2-ylmethyl)-4-bromoanilino]ethanol?
The IUPAC name of 2-[N-(1,3-benzoxazol-2-ylmethyl)-4-bromoanilino]ethanol (CID 71852885) is 2-[N-(1,3-benzoxazol-2-ylmethyl)-4-bromoanilino]ethanol.
What is the SMILES notation for 2-[N-(1,3-benzoxazol-2-ylmethyl)-4-bromoanilino]ethanol?
The canonical SMILES for 2-[N-(1,3-benzoxazol-2-ylmethyl)-4-bromoanilino]ethanol is OCCN(Cc1nc2ccccc2o1)c1ccc(Br)cc1.
What is the InChIKey of 2-[N-(1,3-benzoxazol-2-ylmethyl)-4-bromoanilino]ethanol?
The InChIKey is DOUAKGTVSMXWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c17-12-5-7-13(8-6-12)19(9-10-20)11-16-18-14-3-1-2-4-15(14)21-16/h1-8,20H,9-11H2.
What are the key properties of 2-[N-(1,3-benzoxazol-2-ylmethyl)-4-bromoanilino]ethanol?
2-[N-(1,3-benzoxazol-2-ylmethyl)-4-bromoanilino]ethanol has a molecular weight of 347.21 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(1,3-benzoxazol-2-ylmethyl)-4-bromoanilino]ethanol is sourced from PubChem (CID 71852885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).