2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol

C11H16Br2N2O — CID 171219510

IUPAC2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol
SMILESNCCCC[C@H](N)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H16Br2N2O/c12-8-5-7(6-9(13)11(8)16)10(15)3-1-2-4-14/h5-6,10,16H,1-4,14-15H2/t10-/m0/s1
InChIKeyAFEZUJFLWZWTKU-JTQLQIEISA-N
MW352.07 g/mol
LogP3.05
Rot. Bonds5

About 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol

2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol (PubChem CID 171219510) has the molecular formula C11H16Br2N2O and a molecular weight of 352.07 g/mol. Its IUPAC name is 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol
PubChem CID171219510
Molecular FormulaC11H16Br2N2O
Molecular Weight352.07 g/mol
Exact Mass349.96
IUPAC Name2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol
SMILESNCCCC[C@H](N)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H16Br2N2O/c12-8-5-7(6-9(13)11(8)16)10(15)3-1-2-4-14/h5-6,10,16H,1-4,14-15H2/t10-/m0/s1
InChIKeyAFEZUJFLWZWTKU-JTQLQIEISA-N
XLogP3.05
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.07
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol with MolForge

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

Launch Full Analysis

Related Compounds

2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride
CID 171219511
2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride
CID 171219509
4-[(1R)-1-aminohexyl]-2,6-dibromophenol;hydrochloride
CID 171199992
2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride
CID 171227035
4-[(1S)-1-aminopentyl]-2,6-dibromophenol;hydrochloride
CID 171219518
2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol
CID 171226118
5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol
CID 171219413
4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol
CID 171235454
2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol
CID 171216396
5-[(1R)-1,5-diaminopentyl]benzene-1,3-diol;hydrochloride
CID 171199887
4-[(1R)-1,5-diaminopentyl]-2,6-diiodophenol;hydrochloride
CID 171215822
4-[(1S)-1-amino-3-methylbutyl]-2,6-dibromophenol
CID 131413389

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol (CID 171219510) is 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol is NCCCC[C@H](N)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol?
The InChIKey is AFEZUJFLWZWTKU-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16Br2N2O/c12-8-5-7(6-9(13)11(8)16)10(15)3-1-2-4-14/h5-6,10,16H,1-4,14-15H2/t10-/m0/s1.
What are the key properties of 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol?
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol has a molecular weight of 352.07 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol is sourced from PubChem (CID 171219510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).