2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol

C11H16BrNO3 — CID 115907842

IUPAC2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol
SMILESCc1cc(Br)cc(CNC(CO)CO)c1O
InChIInChI=1S/C11H16BrNO3/c1-7-2-9(12)3-8(11(7)16)4-13-10(5-14)6-15/h2-3,10,13-16H,4-6H2,1H3
InChIKeyBBNRYRCAOZRHHW-UHFFFAOYSA-N
MW290.16 g/mol
LogP0.91
Rot. Bonds5

About 2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol

2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol (PubChem CID 115907842) has the molecular formula C11H16BrNO3 and a molecular weight of 290.16 g/mol. Its IUPAC name is 2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol
PubChem CID115907842
Molecular FormulaC11H16BrNO3
Molecular Weight290.16 g/mol
Exact Mass289.03
IUPAC Name2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol
SMILESCc1cc(Br)cc(CNC(CO)CO)c1O
InChIInChI=1S/C11H16BrNO3/c1-7-2-9(12)3-8(11(7)16)4-13-10(5-14)6-15/h2-3,10,13-16H,4-6H2,1H3
InChIKeyBBNRYRCAOZRHHW-UHFFFAOYSA-N
XLogP0.91
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol
CID 112554002
4-bromo-2-(ethylaminomethyl)-6-methylphenol
CID 112553820
2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol
CID 75525246
2-[(1-aminocyclopropyl)methyl]-4-bromo-6-methylphenol
CID 117393315
2-(5-bromo-2-hydroxy-3-methylphenyl)acetaldehyde
CID 83893529
2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol
CID 104854266
2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol
CID 65312603
2-[(2,5-dimethylfuran-3-yl)methylamino]propane-1,3-diol
CID 115876595
2-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-6-methylphenol
CID 66515433
4-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-2,6-dimethylphenol
CID 114155638
4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol
CID 112553312
4-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-2,6-dimethylphenol
CID 114210442

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol?
The IUPAC name of 2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol (CID 115907842) is 2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol is Cc1cc(Br)cc(CNC(CO)CO)c1O.
What is the InChIKey of 2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol?
The InChIKey is BBNRYRCAOZRHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3/c1-7-2-9(12)3-8(11(7)16)4-13-10(5-14)6-15/h2-3,10,13-16H,4-6H2,1H3.
What are the key properties of 2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol?
2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol has a molecular weight of 290.16 g/mol, XLogP of 0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]propane-1,3-diol is sourced from PubChem (CID 115907842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).