4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol

C13H15BrN2O2 — CID 81169879

IUPAC4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol
SMILESCCC(NCc1ccon1)c1cc(Br)ccc1O
InChIInChI=1S/C13H15BrN2O2/c1-2-12(15-8-10-5-6-18-16-10)11-7-9(14)3-4-13(11)17/h3-7,12,15,17H,2,8H2,1H3
InChIKeyUCHINJBCBXDBDS-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.38
Rot. Bonds5

About 4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol

4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol (PubChem CID 81169879) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol
PubChem CID81169879
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol
SMILESCCC(NCc1ccon1)c1cc(Br)ccc1O
InChIInChI=1S/C13H15BrN2O2/c1-2-12(15-8-10-5-6-18-16-10)11-7-9(14)3-4-13(11)17/h3-7,12,15,17H,2,8H2,1H3
InChIKeyUCHINJBCBXDBDS-UHFFFAOYSA-N
XLogP3.38
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol?
The IUPAC name of 4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol (CID 81169879) is 4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol is CCC(NCc1ccon1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol?
The InChIKey is UCHINJBCBXDBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-2-12(15-8-10-5-6-18-16-10)11-7-9(14)3-4-13(11)17/h3-7,12,15,17H,2,8H2,1H3.
What are the key properties of 4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol?
4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol has a molecular weight of 311.18 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol is sourced from PubChem (CID 81169879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).