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

C12H18BrNO2 — CID 111448631

IUPAC4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
SMILESCC(CO)C(C)NCc1cc(Br)ccc1O
InChIInChI=1S/C12H18BrNO2/c1-8(7-15)9(2)14-6-10-5-11(13)3-4-12(10)16/h3-5,8-9,14-16H,6-7H2,1-2H3
InChIKeyKADQILYULBMEFG-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.26
Rot. Bonds5

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

4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol (PubChem CID 111448631) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
PubChem CID111448631
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
SMILESCC(CO)C(C)NCc1cc(Br)ccc1O
InChIInChI=1S/C12H18BrNO2/c1-8(7-15)9(2)14-6-10-5-11(13)3-4-12(10)16/h3-5,8-9,14-16H,6-7H2,1-2H3
InChIKeyKADQILYULBMEFG-UHFFFAOYSA-N
XLogP2.26
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.26
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

3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol
CID 115732589
4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 103948850
(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid
CID 102222171
2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol
CID 111467132
4-bromo-2-[(pentan-2-ylamino)methyl]phenol
CID 103636959
4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol
CID 51981416
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 115644565
4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 114167887
4-bromo-2-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 102675102
4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 113229716
4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol
CID 111470423
4-bromo-2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103578117

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol (CID 111448631) is 4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol is CC(CO)C(C)NCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol?
The InChIKey is KADQILYULBMEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-8(7-15)9(2)14-6-10-5-11(13)3-4-12(10)16/h3-5,8-9,14-16H,6-7H2,1-2H3.
What are the key properties of 4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol?
4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol has a molecular weight of 288.19 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol is sourced from PubChem (CID 111448631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).