3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol

C13H20BrNO2 — CID 115666249

IUPAC3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol
SMILESCCN(CCCO)Cc1cc(Br)ccc1OC
InChIInChI=1S/C13H20BrNO2/c1-3-15(7-4-8-16)10-11-9-12(14)5-6-13(11)17-2/h5-6,9,16H,3-4,7-8,10H2,1-2H3
InChIKeyTWTHXFXIPQNODZ-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.66
Rot. Bonds7

About 3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol

3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol (PubChem CID 115666249) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol
PubChem CID115666249
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol
SMILESCCN(CCCO)Cc1cc(Br)ccc1OC
InChIInChI=1S/C13H20BrNO2/c1-3-15(7-4-8-16)10-11-9-12(14)5-6-13(11)17-2/h5-6,9,16H,3-4,7-8,10H2,1-2H3
InChIKeyTWTHXFXIPQNODZ-UHFFFAOYSA-N
XLogP2.66
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 30983525
N-[(5-bromo-2-methoxyphenyl)methyl]-N-propylpropan-1-amine
CID 55026913
2-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]ethanol
CID 60686064
N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 107870844
2-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]-N-propan-2-ylacetamide
CID 47117609
4-bromo-2-[[ethyl(2-methoxyethyl)amino]methyl]phenol
CID 79038153
2-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]ethanol
CID 60774401
N-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine
CID 940103
3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910382
N'-ethyl-N'-[(2-methoxy-5-methylphenyl)methyl]propane-1,3-diamine
CID 62155475
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
N-[(5-bromo-2-methoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603284

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol (CID 115666249) is 3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol is CCN(CCCO)Cc1cc(Br)ccc1OC.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol?
The InChIKey is TWTHXFXIPQNODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-3-15(7-4-8-16)10-11-9-12(14)5-6-13(11)17-2/h5-6,9,16H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol?
3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol has a molecular weight of 302.21 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol is sourced from PubChem (CID 115666249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).