2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol

C13H20BrNO3 — CID 43622374

IUPAC2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
SMILESCCCNCc1cc(Br)c(OCCO)c(OC)c1
InChIInChI=1S/C13H20BrNO3/c1-3-4-15-9-10-7-11(14)13(18-6-5-16)12(8-10)17-2/h7-8,15-16H,3-6,9H2,1-2H3
InChIKeyYYKJSIDADQPGEV-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.33
Rot. Bonds8

About 2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol

2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol (PubChem CID 43622374) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
PubChem CID43622374
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
SMILESCCCNCc1cc(Br)c(OCCO)c(OC)c1
InChIInChI=1S/C13H20BrNO3/c1-3-4-15-9-10-7-11(14)13(18-6-5-16)12(8-10)17-2/h7-8,15-16H,3-6,9H2,1-2H3
InChIKeyYYKJSIDADQPGEV-UHFFFAOYSA-N
XLogP2.33
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.33
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

2-[2-bromo-6-methoxy-4-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 55218721
3-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]-N-methylpropanamide
CID 62324369
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 60887350
N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241878
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]-N-ethylacetamide
CID 43622360
2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride
CID 17155495
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]hydroxylamine
CID 82685518
1-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934145
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-cyclopentylmethanamine
CID 43431113
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]propan-1-amine
CID 43516566

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol?
The IUPAC name of 2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol (CID 43622374) is 2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol is CCCNCc1cc(Br)c(OCCO)c(OC)c1.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol?
The InChIKey is YYKJSIDADQPGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-3-4-15-9-10-7-11(14)13(18-6-5-16)12(8-10)17-2/h7-8,15-16H,3-6,9H2,1-2H3.
What are the key properties of 2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol?
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol has a molecular weight of 318.21 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol is sourced from PubChem (CID 43622374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).