2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol

C9H12Br2N2O — CID 131101236

IUPAC2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol
SMILESNCC[C@H](N)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C9H12Br2N2O/c10-5-3-6(8(13)1-2-12)9(14)7(11)4-5/h3-4,8,14H,1-2,12-13H2/t8-/m0/s1
InChIKeyYOTARVQATNCVSV-QMMMGPOBSA-N
MW324.02 g/mol
LogP2.27
Rot. Bonds3

About 2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol

2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol (PubChem CID 131101236) has the molecular formula C9H12Br2N2O and a molecular weight of 324.02 g/mol. Its IUPAC name is 2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol
PubChem CID131101236
Molecular FormulaC9H12Br2N2O
Molecular Weight324.02 g/mol
Exact Mass321.93
IUPAC Name2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol
SMILESNCC[C@H](N)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C9H12Br2N2O/c10-5-3-6(8(13)1-2-12)9(14)7(11)4-5/h3-4,8,14H,1-2,12-13H2/t8-/m0/s1
InChIKeyYOTARVQATNCVSV-QMMMGPOBSA-N
XLogP2.27
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.02
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dibromophenol;hydrochloride
CID 171197693
2-[(1R)-1-aminopentyl]-4,6-dibromophenol;hydrochloride
CID 171197666
4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol
CID 130792580
2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride
CID 171257029
2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride
CID 171217191
2-[(1S)-1-amino-3-methylbutyl]-4,6-dibromophenol
CID 131473324
4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride
CID 171255666
4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171212863
2-bromo-6-[(1R)-1,3-diaminopropyl]phenol
CID 130869295
(1R)-1-(2-amino-3,5-dibromophenyl)butane-1,4-diamine
CID 171199462
(1R)-1-(2-amino-3,5-dibromophenyl)butane-1,4-diamine;hydrochloride
CID 171199463
2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol
CID 130699524

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol?
The IUPAC name of 2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol (CID 131101236) is 2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol is NCC[C@H](N)c1cc(Br)cc(Br)c1O.
What is the InChIKey of 2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol?
The InChIKey is YOTARVQATNCVSV-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12Br2N2O/c10-5-3-6(8(13)1-2-12)9(14)7(11)4-5/h3-4,8,14H,1-2,12-13H2/t8-/m0/s1.
What are the key properties of 2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol?
2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol has a molecular weight of 324.02 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol is sourced from PubChem (CID 131101236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).