2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol

C14H20BrNO3 — CID 115671294

IUPAC2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
SMILESCOc1cc(CNC(C)C2CCOC2)cc(Br)c1O
InChIInChI=1S/C14H20BrNO3/c1-9(11-3-4-19-8-11)16-7-10-5-12(15)14(17)13(6-10)18-2/h5-6,9,11,16-17H,3-4,7-8H2,1-2H3
InChIKeyNKIWIDBNJVIIPZ-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.68
Rot. Bonds5

About 2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol

2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol (PubChem CID 115671294) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
PubChem CID115671294
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
SMILESCOc1cc(CNC(C)C2CCOC2)cc(Br)c1O
InChIInChI=1S/C14H20BrNO3/c1-9(11-3-4-19-8-11)16-7-10-5-12(15)14(17)13(6-10)18-2/h5-6,9,11,16-17H,3-4,7-8H2,1-2H3
InChIKeyNKIWIDBNJVIIPZ-UHFFFAOYSA-N
XLogP2.68
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-6-methoxyphenol
CID 81394414
1-(oxolan-3-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 115655170
4-chloro-2-methoxy-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 104646424
2-bromo-6-methoxy-4-[(oxan-4-ylamino)methyl]phenol
CID 43609733
2-bromo-6-methoxy-4-[(oxan-4-ylmethylamino)methyl]phenol
CID 63726270
2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 115655218
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 113243362
2-methoxy-4-[[1-(oxan-4-yl)ethylamino]methyl]phenol
CID 103779359
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769090
2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
CID 54893848
N-[(2-methoxy-5-methylphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655223
N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655234

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol?
The IUPAC name of 2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol (CID 115671294) is 2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol is COc1cc(CNC(C)C2CCOC2)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol?
The InChIKey is NKIWIDBNJVIIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-9(11-3-4-19-8-11)16-7-10-5-12(15)14(17)13(6-10)18-2/h5-6,9,11,16-17H,3-4,7-8H2,1-2H3.
What are the key properties of 2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol?
2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol has a molecular weight of 330.22 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 115671294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).