4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol

C17H20BrNO2 — CID 43678012

IUPAC4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol
SMILESCCC(Nc1ccccc1COC)c1cc(Br)ccc1O
InChIInChI=1S/C17H20BrNO2/c1-3-15(14-10-13(18)8-9-17(14)20)19-16-7-5-4-6-12(16)11-21-2/h4-10,15,19-20H,3,11H2,1-2H3
InChIKeyUIKFXWPUSZWJBF-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.86
Rot. Bonds6

About 4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol

4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol (PubChem CID 43678012) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol
PubChem CID43678012
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol
SMILESCCC(Nc1ccccc1COC)c1cc(Br)ccc1O
InChIInChI=1S/C17H20BrNO2/c1-3-15(14-10-13(18)8-9-17(14)20)19-16-7-5-4-6-12(16)11-21-2/h4-10,15,19-20H,3,11H2,1-2H3
InChIKeyUIKFXWPUSZWJBF-UHFFFAOYSA-N
XLogP4.86
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[1-(2-ethylanilino)propyl]phenol
CID 43095268
4-bromo-2-[1-(5-bromo-2-fluoroanilino)propyl]phenol
CID 43555358
4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol
CID 43190151
4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol
CID 63448408
4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol
CID 43110575
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
2-[1-(4-bromo-2-fluoroanilino)propyl]phenol
CID 43192631
4-bromo-2-[1-(2-fluoro-5-methylanilino)propyl]phenol
CID 43122763
4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol
CID 103584719
4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol
CID 43100870
4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol
CID 66349922
N-[1-(furan-2-yl)propyl]-2-(methoxymethyl)aniline
CID 62631803

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol?
The IUPAC name of 4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol (CID 43678012) is 4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol is CCC(Nc1ccccc1COC)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol?
The InChIKey is UIKFXWPUSZWJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-3-15(14-10-13(18)8-9-17(14)20)19-16-7-5-4-6-12(16)11-21-2/h4-10,15,19-20H,3,11H2,1-2H3.
What are the key properties of 4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol?
4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol has a molecular weight of 350.26 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol is sourced from PubChem (CID 43678012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).