1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol

C13H20BrNO3 — CID 103524083

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol
SMILESCCCNCC(O)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C13H20BrNO3/c1-4-7-15-8-10(16)9-5-6-11(17-2)12(14)13(9)18-3/h5-6,10,15-16H,4,7-8H2,1-3H3
InChIKeyLCEWIZMILFTQTE-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.50
Rot. Bonds7

About 1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol

1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol (PubChem CID 103524083) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol
PubChem CID103524083
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol
SMILESCCCNCC(O)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C13H20BrNO3/c1-4-7-15-8-10(16)9-5-6-11(17-2)12(14)13(9)18-3/h5-6,10,15-16H,4,7-8H2,1-3H3
InChIKeyLCEWIZMILFTQTE-UHFFFAOYSA-N
XLogP2.50
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-2,4-dimethoxyphenyl)-2-methyl-N-propylpropan-1-amine
CID 103523899
1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol
CID 103523197
1-(3-bromo-2,4-dimethoxyphenyl)-N',N'-dimethyl-N-propylethane-1,2-diamine
CID 103523440
N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine
CID 103523799
(4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 114207364
N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine
CID 103523326
N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 103524430
1-(3-bromo-2,4-dimethoxyphenyl)-2-(3-ethoxycyclobutyl)ethanol
CID 103165538
1-(3-bromo-4-methoxy-2-methylphenyl)-2-(methylamino)ethanol
CID 84810359
2-(ethylamino)-1-(2-methoxy-3,4-dimethylphenyl)ethanol
CID 103434593
ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate
CID 103523779
2-(3-bromo-2,4-dimethoxyphenyl)-4-(propylamino)butan-2-ol
CID 103524091

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol (CID 103524083) is 1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol is CCCNCC(O)c1ccc(OC)c(Br)c1OC.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol?
The InChIKey is LCEWIZMILFTQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-4-7-15-8-10(16)9-5-6-11(17-2)12(14)13(9)18-3/h5-6,10,15-16H,4,7-8H2,1-3H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol?
1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol has a molecular weight of 318.21 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol is sourced from PubChem (CID 103524083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).