1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol

C14H16BrNO2 — CID 62909222

IUPAC1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(N(C)Cc2ccoc2)c(Br)c1
InChIInChI=1S/C14H16BrNO2/c1-10(17)12-3-4-14(13(15)7-12)16(2)8-11-5-6-18-9-11/h3-7,9-10,17H,8H2,1-2H3
InChIKeyZAPXFYDGSVWSBB-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.73
Rot. Bonds4

About 1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol

1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol (PubChem CID 62909222) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol
PubChem CID62909222
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(N(C)Cc2ccoc2)c(Br)c1
InChIInChI=1S/C14H16BrNO2/c1-10(17)12-3-4-14(13(15)7-12)16(2)8-11-5-6-18-9-11/h3-7,9-10,17H,8H2,1-2H3
InChIKeyZAPXFYDGSVWSBB-UHFFFAOYSA-N
XLogP3.73
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol?
The IUPAC name of 1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol (CID 62909222) is 1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol?
The canonical SMILES for 1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol is CC(O)c1ccc(N(C)Cc2ccoc2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol?
The InChIKey is ZAPXFYDGSVWSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-10(17)12-3-4-14(13(15)7-12)16(2)8-11-5-6-18-9-11/h3-7,9-10,17H,8H2,1-2H3.
What are the key properties of 1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol?
1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol has a molecular weight of 310.19 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol is sourced from PubChem (CID 62909222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).