4-bromo-3-[[(2-methyloxolan-3-yl)amino]methyl]phenol

C12H16BrNO2 — CID 115868288

IUPAC4-bromo-3-[[(2-methyloxolan-3-yl)amino]methyl]phenol
SMILESCC1OCCC1NCc1cc(O)ccc1Br
InChIInChI=1S/C12H16BrNO2/c1-8-12(4-5-16-8)14-7-9-6-10(15)2-3-11(9)13/h2-3,6,8,12,14-15H,4-5,7H2,1H3
InChIKeyVBBZNXMNXKNTHR-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.42
Rot. Bonds3

About 4-bromo-3-[[(2-methyloxolan-3-yl)amino]methyl]phenol

4-bromo-3-[[(2-methyloxolan-3-yl)amino]methyl]phenol (PubChem CID 115868288) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 4-bromo-3-[[(2-methyloxolan-3-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[[(2-methyloxolan-3-yl)amino]methyl]phenol
PubChem CID115868288
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name4-bromo-3-[[(2-methyloxolan-3-yl)amino]methyl]phenol
SMILESCC1OCCC1NCc1cc(O)ccc1Br
InChIInChI=1S/C12H16BrNO2/c1-8-12(4-5-16-8)14-7-9-6-10(15)2-3-11(9)13/h2-3,6,8,12,14-15H,4-5,7H2,1H3
InChIKeyVBBZNXMNXKNTHR-UHFFFAOYSA-N
XLogP2.42
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[(2-methyloxolan-3-yl)amino]methyl]phenol?
The IUPAC name of 4-bromo-3-[[(2-methyloxolan-3-yl)amino]methyl]phenol (CID 115868288) is 4-bromo-3-[[(2-methyloxolan-3-yl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-3-[[(2-methyloxolan-3-yl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-3-[[(2-methyloxolan-3-yl)amino]methyl]phenol is CC1OCCC1NCc1cc(O)ccc1Br.
What is the InChIKey of 4-bromo-3-[[(2-methyloxolan-3-yl)amino]methyl]phenol?
The InChIKey is VBBZNXMNXKNTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8-12(4-5-16-8)14-7-9-6-10(15)2-3-11(9)13/h2-3,6,8,12,14-15H,4-5,7H2,1H3.
What are the key properties of 4-bromo-3-[[(2-methyloxolan-3-yl)amino]methyl]phenol?
4-bromo-3-[[(2-methyloxolan-3-yl)amino]methyl]phenol has a molecular weight of 286.17 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[(2-methyloxolan-3-yl)amino]methyl]phenol is sourced from PubChem (CID 115868288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).