3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol

C13H20BrNO3 — CID 55147198

IUPAC3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol
SMILESCOCCNCc1ccc(OCCCO)c(Br)c1
InChIInChI=1S/C13H20BrNO3/c1-17-8-5-15-10-11-3-4-13(12(14)9-11)18-7-2-6-16/h3-4,9,15-16H,2,5-8,10H2,1H3
InChIKeyFXNXINZMPRQTEV-UHFFFAOYSA-N
MW318.21 g/mol
LogP1.95
Rot. Bonds9

About 3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol

3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol (PubChem CID 55147198) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol
PubChem CID55147198
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol
SMILESCOCCNCc1ccc(OCCCO)c(Br)c1
InChIInChI=1S/C13H20BrNO3/c1-17-8-5-15-10-11-3-4-13(12(14)9-11)18-7-2-6-16/h3-4,9,15-16H,2,5-8,10H2,1H3
InChIKeyFXNXINZMPRQTEV-UHFFFAOYSA-N
XLogP1.95
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
CID 63062515
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576
N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine
CID 115942254
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylpropanamide
CID 63061667
4-[2-ethoxy-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
CID 63056902
2-[2-bromo-4-(ethylaminomethyl)phenoxy]ethanol
CID 63044980
5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
CID 29223834
3-[2-bromo-4-(hydroxymethyl)phenoxy]propan-1-ol
CID 63050271
N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 103177715
N-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63062514
2-[2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]ethoxy]ethanol
CID 63057204

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol?
The IUPAC name of 3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol (CID 55147198) is 3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol is COCCNCc1ccc(OCCCO)c(Br)c1.
What is the InChIKey of 3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol?
The InChIKey is FXNXINZMPRQTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-17-8-5-15-10-11-3-4-13(12(14)9-11)18-7-2-6-16/h3-4,9,15-16H,2,5-8,10H2,1H3.
What are the key properties of 3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol?
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol has a molecular weight of 318.21 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol is sourced from PubChem (CID 55147198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).