2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol

C13H18BrNO2 — CID 61392158

IUPAC2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol
SMILESOc1c(Br)cccc1CNCC1CCCOC1
InChIInChI=1S/C13H18BrNO2/c14-12-5-1-4-11(13(12)16)8-15-7-10-3-2-6-17-9-10/h1,4-5,10,15-16H,2-3,6-9H2
InChIKeyDOTSMKISBVYBEG-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.67
Rot. Bonds4

About 2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol

2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol (PubChem CID 61392158) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol
PubChem CID61392158
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol
SMILESOc1c(Br)cccc1CNCC1CCCOC1
InChIInChI=1S/C13H18BrNO2/c14-12-5-1-4-11(13(12)16)8-15-7-10-3-2-6-17-9-10/h1,4-5,10,15-16H,2-3,6-9H2
InChIKeyDOTSMKISBVYBEG-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-chloro-6-[(oxolan-3-ylmethylamino)methyl]phenol
CID 112554095
2-fluoro-6-[(oxolan-3-ylmethylamino)methyl]phenol
CID 112606580
N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine
CID 83235438
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine
CID 61020258
1-[(3S)-oxan-3-yl]-N-[[(3S)-oxan-3-yl]methyl]methanamine
CID 129371205
N-[(2,3-dichlorophenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 60920110
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 61021075
N-[(4-cyclopropylphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 79978645
[5-[(oxan-3-ylmethylamino)methyl]furan-2-yl]methanol
CID 64590655
2-methoxy-6-[(oxan-4-ylmethylamino)methyl]phenol
CID 55210136
4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 78929034
N-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine
CID 107134326

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol?
The IUPAC name of 2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol (CID 61392158) is 2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol?
The canonical SMILES for 2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol is Oc1c(Br)cccc1CNCC1CCCOC1.
What is the InChIKey of 2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol?
The InChIKey is DOTSMKISBVYBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c14-12-5-1-4-11(13(12)16)8-15-7-10-3-2-6-17-9-10/h1,4-5,10,15-16H,2-3,6-9H2.
What are the key properties of 2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol?
2-bromo-6-[(oxan-3-ylmethylamino)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-[(oxan-3-ylmethylamino)methyl]phenol is sourced from PubChem (CID 61392158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).