2-bromo-6-ethoxy-4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenol

C16H24BrNO3 — CID 82958626

IUPAC2-bromo-6-ethoxy-4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenol
SMILESCCOc1cc(CN(C)CC2CCCCO2)cc(Br)c1O
InChIInChI=1S/C16H24BrNO3/c1-3-20-15-9-12(8-14(17)16(15)19)10-18(2)11-13-6-4-5-7-21-13/h8-9,13,19H,3-7,10-11H2,1-2H3
InChIKeyBLCHQWYQBBXVCE-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.55
Rot. Bonds6

About 2-bromo-6-ethoxy-4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenol

2-bromo-6-ethoxy-4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenol (PubChem CID 82958626) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-bromo-6-ethoxy-4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-ethoxy-4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenol
PubChem CID82958626
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name2-bromo-6-ethoxy-4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenol
SMILESCCOc1cc(CN(C)CC2CCCCO2)cc(Br)c1O
InChIInChI=1S/C16H24BrNO3/c1-3-20-15-9-12(8-14(17)16(15)19)10-18(2)11-13-6-4-5-7-21-13/h8-9,13,19H,3-7,10-11H2,1-2H3
InChIKeyBLCHQWYQBBXVCE-UHFFFAOYSA-N
XLogP3.55
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-ethoxy-5-[[methyl(oxan-2-ylmethyl)amino]methyl]phenyl]methanol
CID 77090517
[2-ethoxy-5-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]phenyl]methanol
CID 99940029
4-ethoxy-3-[[methyl(oxan-2-ylmethyl)amino]methyl]aniline
CID 61431598
2-methoxy-5-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 65339795
4-[[cyclopentylmethyl(methyl)amino]methyl]-2-ethoxyphenol
CID 82980831
N,N-dimethyl-5-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]pyrimidin-2-amine
CID 99576651
2-bromo-4-[(dibutylamino)methyl]-6-ethoxyphenol
CID 82958008
4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61431885
N-[[4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 62430129
2-fluoro-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 107693985
2-bromo-4-[(2,3-dimethylpiperidin-1-yl)methyl]-6-ethoxyphenol
CID 82986221
3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61431933

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-ethoxy-4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 2-bromo-6-ethoxy-4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenol (CID 82958626) is 2-bromo-6-ethoxy-4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-ethoxy-4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 2-bromo-6-ethoxy-4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenol is CCOc1cc(CN(C)CC2CCCCO2)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-ethoxy-4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenol?
The InChIKey is BLCHQWYQBBXVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-3-20-15-9-12(8-14(17)16(15)19)10-18(2)11-13-6-4-5-7-21-13/h8-9,13,19H,3-7,10-11H2,1-2H3.
What are the key properties of 2-bromo-6-ethoxy-4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenol?
2-bromo-6-ethoxy-4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenol has a molecular weight of 358.28 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-ethoxy-4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 82958626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).