2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol

C12H16BrNO2 — CID 60657621

IUPAC2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol
SMILESOc1ccc(CNCC2CCCO2)cc1Br
InChIInChI=1S/C12H16BrNO2/c13-11-6-9(3-4-12(11)15)7-14-8-10-2-1-5-16-10/h3-4,6,10,14-15H,1-2,5,7-8H2
InChIKeyRWWUCYJGDFYVKN-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.42
Rot. Bonds4

About 2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol

2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol (PubChem CID 60657621) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol
PubChem CID60657621
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol
SMILESOc1ccc(CNCC2CCCO2)cc1Br
InChIInChI=1S/C12H16BrNO2/c13-11-6-9(3-4-12(11)15)7-14-8-10-2-1-5-16-10/h3-4,6,10,14-15H,1-2,5,7-8H2
InChIKeyRWWUCYJGDFYVKN-UHFFFAOYSA-N
XLogP2.42
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol
CID 60962286
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 63195312
2-bromo-4-[[(2-methylcyclopentyl)methylamino]methyl]phenol
CID 107416951
N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 55228585
2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol
CID 45093757
N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 107232896
N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43143928
N-[(3,4-dimethylphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 55014332
N-[(4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 16807190
N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 3156818

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol?
The IUPAC name of 2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol (CID 60657621) is 2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol is Oc1ccc(CNCC2CCCO2)cc1Br.
What is the InChIKey of 2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol?
The InChIKey is RWWUCYJGDFYVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c13-11-6-9(3-4-12(11)15)7-14-8-10-2-1-5-16-10/h3-4,6,10,14-15H,1-2,5,7-8H2.
What are the key properties of 2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol?
2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol has a molecular weight of 286.17 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol is sourced from PubChem (CID 60657621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).