2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol

C15H21BrN2O — CID 104869925

IUPAC2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol
SMILESNC1CCCC2CN(Cc3cc(Br)ccc3O)CC12
InChIInChI=1S/C15H21BrN2O/c16-12-4-5-15(19)11(6-12)8-18-7-10-2-1-3-14(17)13(10)9-18/h4-6,10,13-14,19H,1-3,7-9,17H2
InChIKeyDSRUDECEUIWUIX-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.71
Rot. Bonds2

About 2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol

2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol (PubChem CID 104869925) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol
PubChem CID104869925
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol
SMILESNC1CCCC2CN(Cc3cc(Br)ccc3O)CC12
InChIInChI=1S/C15H21BrN2O/c16-12-4-5-15(19)11(6-12)8-18-7-10-2-1-3-14(17)13(10)9-18/h4-6,10,13-14,19H,1-3,7-9,17H2
InChIKeyDSRUDECEUIWUIX-UHFFFAOYSA-N
XLogP2.71
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol?
The IUPAC name of 2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol (CID 104869925) is 2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol.
What is the SMILES notation for 2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol?
The canonical SMILES for 2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol is NC1CCCC2CN(Cc3cc(Br)ccc3O)CC12.
What is the InChIKey of 2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol?
The InChIKey is DSRUDECEUIWUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c16-12-4-5-15(19)11(6-12)8-18-7-10-2-1-3-14(17)13(10)9-18/h4-6,10,13-14,19H,1-3,7-9,17H2.
What are the key properties of 2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol?
2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol has a molecular weight of 325.25 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol is sourced from PubChem (CID 104869925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).