2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol

C12H18BrNO2 — CID 79254797

IUPAC2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol
SMILESCC(C)[C@@H](CO)NCc1cccc(Br)c1O
InChIInChI=1S/C12H18BrNO2/c1-8(2)11(7-15)14-6-9-4-3-5-10(13)12(9)16/h3-5,8,11,14-16H,6-7H2,1-2H3/t11-/m1/s1
InChIKeyBTIGHVCPEWUWCF-LLVKDONJSA-N
MW288.19 g/mol
LogP2.26
Rot. Bonds5

About 2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol

2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol (PubChem CID 79254797) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol
PubChem CID79254797
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol
SMILESCC(C)[C@@H](CO)NCc1cccc(Br)c1O
InChIInChI=1S/C12H18BrNO2/c1-8(2)11(7-15)14-6-9-4-3-5-10(13)12(9)16/h3-5,8,11,14-16H,6-7H2,1-2H3/t11-/m1/s1
InChIKeyBTIGHVCPEWUWCF-LLVKDONJSA-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

2-bromo-6-[(1-cyclopropylethylamino)methyl]phenol
CID 61390496
2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81350041
2-bromo-6-[[1-(3-chlorophenyl)ethylamino]methyl]phenol
CID 61390650
2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol
CID 90137576
2-bromo-6-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81397811
(2S)-3-methyl-2-[(2-propan-2-yloxyphenyl)methylamino]butan-1-ol
CID 79254170
(2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol
CID 115556816
2-bromo-6-[(3-methylbutylamino)methyl]phenol
CID 61390268
2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 104791915
2-bromo-6-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]phenol
CID 61391582
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 79254885
(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 114987154

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol (CID 79254797) is 2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol is CC(C)[C@@H](CO)NCc1cccc(Br)c1O.
What is the InChIKey of 2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol?
The InChIKey is BTIGHVCPEWUWCF-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-8(2)11(7-15)14-6-9-4-3-5-10(13)12(9)16/h3-5,8,11,14-16H,6-7H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol?
2-bromo-6-[[[(2S)-1-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 2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol is sourced from PubChem (CID 79254797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).