2-[[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenol

C16H16BrNO — CID 115603168

IUPAC2-[[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenol
SMILESOc1ccccc1CNC1CCc2cc(Br)ccc21
InChIInChI=1S/C16H16BrNO/c17-13-6-7-14-11(9-13)5-8-15(14)18-10-12-3-1-2-4-16(12)19/h1-4,6-7,9,15,18-19H,5,8,10H2
InChIKeyFPVZOXBLBRTTEG-UHFFFAOYSA-N
MW318.21 g/mol
LogP3.93
Rot. Bonds3

About 2-[[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenol

2-[[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenol (PubChem CID 115603168) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 2-[[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenol
PubChem CID115603168
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name2-[[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenol
SMILESOc1ccccc1CNC1CCc2cc(Br)ccc21
InChIInChI=1S/C16H16BrNO/c17-13-6-7-14-11(9-13)5-8-15(14)18-10-12-3-1-2-4-16(12)19/h1-4,6-7,9,15,18-19H,5,8,10H2
InChIKeyFPVZOXBLBRTTEG-UHFFFAOYSA-N
XLogP3.93
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenol?
The IUPAC name of 2-[[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenol (CID 115603168) is 2-[[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenol is Oc1ccccc1CNC1CCc2cc(Br)ccc21.
What is the InChIKey of 2-[[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenol?
The InChIKey is FPVZOXBLBRTTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c17-13-6-7-14-11(9-13)5-8-15(14)18-10-12-3-1-2-4-16(12)19/h1-4,6-7,9,15,18-19H,5,8,10H2.
What are the key properties of 2-[[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenol?
2-[[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenol has a molecular weight of 318.21 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenol is sourced from PubChem (CID 115603168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).