4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol

C11H16BrNO2 — CID 104583031

IUPAC4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol
SMILESCC(N[C@@H](C)CO)c1cc(Br)ccc1O
InChIInChI=1S/C11H16BrNO2/c1-7(6-14)13-8(2)10-5-9(12)3-4-11(10)15/h3-5,7-8,13-15H,6H2,1-2H3/t7-,8?/m0/s1
InChIKeyPBUYEHVRCDLXQT-JAMMHHFISA-N
MW274.16 g/mol
LogP2.19
Rot. Bonds4

About 4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol

4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol (PubChem CID 104583031) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is 4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol
PubChem CID104583031
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol
SMILESCC(N[C@@H](C)CO)c1cc(Br)ccc1O
InChIInChI=1S/C11H16BrNO2/c1-7(6-14)13-8(2)10-5-9(12)3-4-11(10)15/h3-5,7-8,13-15H,6H2,1-2H3/t7-,8?/m0/s1
InChIKeyPBUYEHVRCDLXQT-JAMMHHFISA-N
XLogP2.19
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-fluoro-2-[1-[[(2R)-1-hydroxypropan-2-yl]amino]ethyl]phenol
CID 104581898
4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol
CID 104583909
5-fluoro-2-[1-(1-hydroxypropan-2-ylamino)ethyl]phenol
CID 63066726
4-bromo-2-[(2R,3S)-4-hydroxy-3-methyl-1-nitrobutan-2-yl]phenol
CID 53359902
4-bromo-2-[1-(4-methylpentan-2-ylamino)propyl]phenol
CID 43371909
(3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol
CID 103871607
2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43371912
4-bromo-2-[1-(cyclopentylamino)ethyl]phenol
CID 104581360
(2R)-2-[1-(2-bromo-4-fluorophenyl)ethylamino]propan-1-ol
CID 103778517
4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol
CID 113376022
4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol
CID 43203242
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid
CID 54959622

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol (CID 104583031) is 4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol is CC(N[C@@H](C)CO)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol?
The InChIKey is PBUYEHVRCDLXQT-JAMMHHFISA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-7(6-14)13-8(2)10-5-9(12)3-4-11(10)15/h3-5,7-8,13-15H,6H2,1-2H3/t7-,8?/m0/s1.
What are the key properties of 4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol?
4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol has a molecular weight of 274.16 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 104583031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).