2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol

C11H15Br3N2O — CID 171216396

IUPAC2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol
SMILESNCCCC[C@@H](N)c1c(Br)cc(Br)c(O)c1Br
InChIInChI=1S/C11H15Br3N2O/c12-6-5-7(13)11(17)10(14)9(6)8(16)3-1-2-4-15/h5,8,17H,1-4,15-16H2/t8-/m1/s1
InChIKeyKTPMHXRXFCNHGV-MRVPVSSYSA-N
MW430.97 g/mol
LogP3.81
Rot. Bonds5

About 2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol

2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol (PubChem CID 171216396) has the molecular formula C11H15Br3N2O and a molecular weight of 430.97 g/mol. Its IUPAC name is 2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol.

Molecular Properties

Compound Name2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol
PubChem CID171216396
Molecular FormulaC11H15Br3N2O
Molecular Weight430.97 g/mol
Exact Mass427.87
IUPAC Name2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol
SMILESNCCCC[C@@H](N)c1c(Br)cc(Br)c(O)c1Br
InChIInChI=1S/C11H15Br3N2O/c12-6-5-7(13)11(17)10(14)9(6)8(16)3-1-2-4-15/h5,8,17H,1-4,15-16H2/t8-/m1/s1
InChIKeyKTPMHXRXFCNHGV-MRVPVSSYSA-N
XLogP3.81
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.97
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol
CID 171236028
3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol
CID 131342741
2,4,6-tribromo-3-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171236025
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol
CID 171219510
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride
CID 171219511
3-[(1R)-1-amino-3,3-difluoropropyl]-2,4,6-tribromophenol
CID 131325612
3-[(1R)-1-amino-3-methylbutyl]-2,4,6-tribromophenol
CID 131530626
2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride
CID 171219509
(2R)-2-amino-2-(2,4,6-tribromo-3-hydroxyphenyl)acetonitrile
CID 130943688
3-[(1R)-1-amino-2,2-difluoroethyl]-2,4,6-tribromophenol;hydrochloride
CID 171245096
methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride
CID 171245090
(1R)-1-(4-bromo-2,6-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171206699

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol?
The IUPAC name of 2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol (CID 171216396) is 2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol.
What is the SMILES notation for 2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol?
The canonical SMILES for 2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol is NCCCC[C@@H](N)c1c(Br)cc(Br)c(O)c1Br.
What is the InChIKey of 2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol?
The InChIKey is KTPMHXRXFCNHGV-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15Br3N2O/c12-6-5-7(13)11(17)10(14)9(6)8(16)3-1-2-4-15/h5,8,17H,1-4,15-16H2/t8-/m1/s1.
What are the key properties of 2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol?
2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol has a molecular weight of 430.97 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol is sourced from PubChem (CID 171216396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).