2-[[(2-bromo-1-methylcyclopropyl)-methylamino]methyl]phenol

C12H16BrNO — CID 121002549

IUPAC2-[[(2-bromo-1-methylcyclopropyl)-methylamino]methyl]phenol
SMILESCN(Cc1ccccc1O)C1(C)CC1Br
InChIInChI=1S/C12H16BrNO/c1-12(7-11(12)13)14(2)8-9-5-3-4-6-10(9)15/h3-6,11,15H,7-8H2,1-2H3
InChIKeyQLGHTQQBPUYFIM-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.75
Rot. Bonds3

About 2-[[(2-bromo-1-methylcyclopropyl)-methylamino]methyl]phenol

2-[[(2-bromo-1-methylcyclopropyl)-methylamino]methyl]phenol (PubChem CID 121002549) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 2-[[(2-bromo-1-methylcyclopropyl)-methylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[(2-bromo-1-methylcyclopropyl)-methylamino]methyl]phenol
PubChem CID121002549
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name2-[[(2-bromo-1-methylcyclopropyl)-methylamino]methyl]phenol
SMILESCN(Cc1ccccc1O)C1(C)CC1Br
InChIInChI=1S/C12H16BrNO/c1-12(7-11(12)13)14(2)8-9-5-3-4-6-10(9)15/h3-6,11,15H,7-8H2,1-2H3
InChIKeyQLGHTQQBPUYFIM-UHFFFAOYSA-N
XLogP2.75
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromo-1-methylcyclopropyl)-methylamino]methyl]phenol?
The IUPAC name of 2-[[(2-bromo-1-methylcyclopropyl)-methylamino]methyl]phenol (CID 121002549) is 2-[[(2-bromo-1-methylcyclopropyl)-methylamino]methyl]phenol.
What is the SMILES notation for 2-[[(2-bromo-1-methylcyclopropyl)-methylamino]methyl]phenol?
The canonical SMILES for 2-[[(2-bromo-1-methylcyclopropyl)-methylamino]methyl]phenol is CN(Cc1ccccc1O)C1(C)CC1Br.
What is the InChIKey of 2-[[(2-bromo-1-methylcyclopropyl)-methylamino]methyl]phenol?
The InChIKey is QLGHTQQBPUYFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-12(7-11(12)13)14(2)8-9-5-3-4-6-10(9)15/h3-6,11,15H,7-8H2,1-2H3.
What are the key properties of 2-[[(2-bromo-1-methylcyclopropyl)-methylamino]methyl]phenol?
2-[[(2-bromo-1-methylcyclopropyl)-methylamino]methyl]phenol has a molecular weight of 270.17 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromo-1-methylcyclopropyl)-methylamino]methyl]phenol is sourced from PubChem (CID 121002549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).