2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol

C10H13Br3N2O — CID 171236028

IUPAC2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol
SMILESNCCC[C@H](N)c1c(Br)cc(Br)c(O)c1Br
InChIInChI=1S/C10H13Br3N2O/c11-5-4-6(12)10(16)9(13)8(5)7(15)2-1-3-14/h4,7,16H,1-3,14-15H2/t7-/m0/s1
InChIKeyNWPIGZZSCREOSU-ZETCQYMHSA-N
MW416.94 g/mol
LogP3.42
Rot. Bonds4

About 2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol

2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol (PubChem CID 171236028) has the molecular formula C10H13Br3N2O and a molecular weight of 416.94 g/mol. Its IUPAC name is 2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol.

Molecular Properties

Compound Name2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol
PubChem CID171236028
Molecular FormulaC10H13Br3N2O
Molecular Weight416.94 g/mol
Exact Mass413.86
IUPAC Name2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol
SMILESNCCC[C@H](N)c1c(Br)cc(Br)c(O)c1Br
InChIInChI=1S/C10H13Br3N2O/c11-5-4-6(12)10(16)9(13)8(5)7(15)2-1-3-14/h4,7,16H,1-3,14-15H2/t7-/m0/s1
InChIKeyNWPIGZZSCREOSU-ZETCQYMHSA-N
XLogP3.42
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.94
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol
CID 171216396
3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol
CID 131342741
2,4,6-tribromo-3-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171236025
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
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol
CID 171219510
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride
CID 171219511
(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
2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol
CID 171236662

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol?
The IUPAC name of 2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol (CID 171236028) is 2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol.
What is the SMILES notation for 2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol?
The canonical SMILES for 2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol is NCCC[C@H](N)c1c(Br)cc(Br)c(O)c1Br.
What is the InChIKey of 2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol?
The InChIKey is NWPIGZZSCREOSU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13Br3N2O/c11-5-4-6(12)10(16)9(13)8(5)7(15)2-1-3-14/h4,7,16H,1-3,14-15H2/t7-/m0/s1.
What are the key properties of 2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol?
2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol has a molecular weight of 416.94 g/mol, XLogP of 3.42, 4 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-[(1S)-1,4-diaminobutyl]phenol is sourced from PubChem (CID 171236028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).