2-[(5-bromo-2-methoxyphenyl)methylamino]-2-methylpropan-1-ol

C12H18BrNO2 — CID 834040

IUPAC2-[(5-bromo-2-methoxyphenyl)methylamino]-2-methylpropan-1-ol
SMILESCOc1ccc(Br)cc1CNC(C)(C)CO
InChIInChI=1S/C12H18BrNO2/c1-12(2,8-15)14-7-9-6-10(13)4-5-11(9)16-3/h4-6,14-15H,7-8H2,1-3H3
InChIKeyYLBPBKTWLNVJFS-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.32
Rot. Bonds5

About 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-methylpropan-1-ol

2-[(5-bromo-2-methoxyphenyl)methylamino]-2-methylpropan-1-ol (PubChem CID 834040) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methylamino]-2-methylpropan-1-ol
PubChem CID834040
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methylamino]-2-methylpropan-1-ol
SMILESCOc1ccc(Br)cc1CNC(C)(C)CO
InChIInChI=1S/C12H18BrNO2/c1-12(2,8-15)14-7-9-6-10(13)4-5-11(9)16-3/h4-6,14-15H,7-8H2,1-3H3
InChIKeyYLBPBKTWLNVJFS-UHFFFAOYSA-N
XLogP2.32
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-methylpropan-1-ol?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-methylpropan-1-ol (CID 834040) is 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-methylpropan-1-ol is COc1ccc(Br)cc1CNC(C)(C)CO.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-methylpropan-1-ol?
The InChIKey is YLBPBKTWLNVJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-12(2,8-15)14-7-9-6-10(13)4-5-11(9)16-3/h4-6,14-15H,7-8H2,1-3H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-methylpropan-1-ol?
2-[(5-bromo-2-methoxyphenyl)methylamino]-2-methylpropan-1-ol has a molecular weight of 288.19 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-methylpropan-1-ol is sourced from PubChem (CID 834040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).