2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol

C13H18BrNO2 — CID 115655218

IUPAC2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
SMILESCC(NCc1cccc(Br)c1O)C1CCOC1
InChIInChI=1S/C13H18BrNO2/c1-9(11-5-6-17-8-11)15-7-10-3-2-4-12(14)13(10)16/h2-4,9,11,15-16H,5-8H2,1H3
InChIKeyODRGRBQBFPGJKH-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.67
Rot. Bonds4

About 2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol

2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol (PubChem CID 115655218) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
PubChem CID115655218
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
SMILESCC(NCc1cccc(Br)c1O)C1CCOC1
InChIInChI=1S/C13H18BrNO2/c1-9(11-5-6-17-8-11)15-7-10-3-2-4-12(14)13(10)16/h2-4,9,11,15-16H,5-8H2,1H3
InChIKeyODRGRBQBFPGJKH-UHFFFAOYSA-N
XLogP2.67
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 115907787
2-bromo-6-[(1-cyclopropylethylamino)methyl]phenol
CID 61390496
4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953590
N-[(2,3-dimethoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655289
(1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 97102481
N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115660141
2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 115671294
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655174
1-(oxolan-3-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 115890011
4-chloro-2-methoxy-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 104646424
N-[(2-methoxy-3-pyridinyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 113260159
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine
CID 115889295

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol (CID 115655218) is 2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol is CC(NCc1cccc(Br)c1O)C1CCOC1.
What is the InChIKey of 2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol?
The InChIKey is ODRGRBQBFPGJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(11-5-6-17-8-11)15-7-10-3-2-4-12(14)13(10)16/h2-4,9,11,15-16H,5-8H2,1H3.
What are the key properties of 2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol?
2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol has a molecular weight of 300.20 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 115655218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).