5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol

C9H13BrN2O — CID 130863037

IUPAC5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol
SMILESC[C@H](N)[C@@H](N)c1ccc(Br)cc1O
InChIInChI=1S/C9H13BrN2O/c1-5(11)9(12)7-3-2-6(10)4-8(7)13/h2-5,9,13H,11-12H2,1H3/t5-,9+/m0/s1
InChIKeyQCZHCRZXPYLISD-SSDLBLMSSA-N
MW245.12 g/mol
LogP1.50
Rot. Bonds2

About 5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol

5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol (PubChem CID 130863037) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol.

Molecular Properties

Compound Name5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol
PubChem CID130863037
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol
SMILESC[C@H](N)[C@@H](N)c1ccc(Br)cc1O
InChIInChI=1S/C9H13BrN2O/c1-5(11)9(12)7-3-2-6(10)4-8(7)13/h2-5,9,13H,11-12H2,1H3/t5-,9+/m0/s1
InChIKeyQCZHCRZXPYLISD-SSDLBLMSSA-N
XLogP1.50
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.50
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-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol
CID 130691450
5-bromo-2-[(1S)-1-hydroxyethyl]phenol
CID 102949153
2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol
CID 130715024
2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-5-bromophenol
CID 171262376
2-[(1R)-1-amino-4-methylpentyl]-5-bromophenol;hydrochloride
CID 171204721
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride
CID 171268073
2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol
CID 171224302
2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol
CID 77127813
2-amino-5-bromophenol;2-methylpropane
CID 143907828
2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride
CID 171224293
2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride
CID 171224277
1-amino-1-(2,4-dibromophenyl)propan-2-ol
CID 130041715

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol?
The IUPAC name of 5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol (CID 130863037) is 5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol.
What is the SMILES notation for 5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol?
The canonical SMILES for 5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol is C[C@H](N)[C@@H](N)c1ccc(Br)cc1O.
What is the InChIKey of 5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol?
The InChIKey is QCZHCRZXPYLISD-SSDLBLMSSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-5(11)9(12)7-3-2-6(10)4-8(7)13/h2-5,9,13H,11-12H2,1H3/t5-,9+/m0/s1.
What are the key properties of 5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol?
5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol has a molecular weight of 245.12 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol is sourced from PubChem (CID 130863037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).