2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol

C13H20BrNO3 — CID 2989356

IUPAC2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol
SMILESCOc1cc(Br)c(CNC(C)(C)CO)cc1OC
InChIInChI=1S/C13H20BrNO3/c1-13(2,8-16)15-7-9-5-11(17-3)12(18-4)6-10(9)14/h5-6,15-16H,7-8H2,1-4H3
InChIKeyAHLTXMCDSQIEJT-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.33
Rot. Bonds6

About 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol

2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol (PubChem CID 2989356) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol
PubChem CID2989356
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol
SMILESCOc1cc(Br)c(CNC(C)(C)CO)cc1OC
InChIInChI=1S/C13H20BrNO3/c1-13(2,8-16)15-7-9-5-11(17-3)12(18-4)6-10(9)14/h5-6,15-16H,7-8H2,1-4H3
InChIKeyAHLTXMCDSQIEJT-UHFFFAOYSA-N
XLogP2.33
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol?
The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol (CID 2989356) is 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol is COc1cc(Br)c(CNC(C)(C)CO)cc1OC.
What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol?
The InChIKey is AHLTXMCDSQIEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-13(2,8-16)15-7-9-5-11(17-3)12(18-4)6-10(9)14/h5-6,15-16H,7-8H2,1-4H3.
What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol?
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol has a molecular weight of 318.21 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol is sourced from PubChem (CID 2989356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).