4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol

C12H18BrNO3 — CID 111421705

IUPAC4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol
SMILESCOc1cc(Br)cc(CNC(C)(C)CO)c1O
InChIInChI=1S/C12H18BrNO3/c1-12(2,7-15)14-6-8-4-9(13)5-10(17-3)11(8)16/h4-5,14-16H,6-7H2,1-3H3
InChIKeyYJNQSDLFVAVMEH-UHFFFAOYSA-N
MW304.18 g/mol
LogP2.02
Rot. Bonds5

About 4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol

4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol (PubChem CID 111421705) has the molecular formula C12H18BrNO3 and a molecular weight of 304.18 g/mol. Its IUPAC name is 4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol
PubChem CID111421705
Molecular FormulaC12H18BrNO3
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC Name4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol
SMILESCOc1cc(Br)cc(CNC(C)(C)CO)c1O
InChIInChI=1S/C12H18BrNO3/c1-12(2,7-15)14-6-8-4-9(13)5-10(17-3)11(8)16/h4-5,14-16H,6-7H2,1-3H3
InChIKeyYJNQSDLFVAVMEH-UHFFFAOYSA-N
XLogP2.02
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-2-methylpropan-1-ol
CID 17157134
N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 17158456
2-[(5-bromo-2-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 28724862
2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxyphenol
CID 28725691
2-(2-amino-3-hydroxypropyl)-4-bromo-6-methoxyphenol;hydrochloride
CID 170891993
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 115655918
2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17289552
4-bromo-2-hexyl-6-methoxyphenol
CID 20721135
2-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol
CID 66536812
4-bromo-2-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-6-methoxyphenol
CID 111468891
4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol
CID 111425371
4-chloro-2-methoxy-6-[(2-methylbut-3-yn-2-ylamino)methyl]phenol
CID 113438659

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol?
The IUPAC name of 4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol (CID 111421705) is 4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol.
What is the SMILES notation for 4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol?
The canonical SMILES for 4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol is COc1cc(Br)cc(CNC(C)(C)CO)c1O.
What is the InChIKey of 4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol?
The InChIKey is YJNQSDLFVAVMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3/c1-12(2,7-15)14-6-8-4-9(13)5-10(17-3)11(8)16/h4-5,14-16H,6-7H2,1-3H3.
What are the key properties of 4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol?
4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol has a molecular weight of 304.18 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol is sourced from PubChem (CID 111421705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).