2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol

C9H12BrNO2 — CID 130691450

IUPAC2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol
SMILESC[C@H](O)[C@@H](N)c1ccc(Br)cc1O
InChIInChI=1S/C9H12BrNO2/c1-5(12)9(11)7-3-2-6(10)4-8(7)13/h2-5,9,12-13H,11H2,1H3/t5-,9+/m0/s1
InChIKeyIFTRXGYLLKRQMW-SSDLBLMSSA-N
MW246.10 g/mol
LogP1.54
Rot. Bonds2

About 2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol

2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol (PubChem CID 130691450) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol.

Molecular Properties

Compound Name2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol
PubChem CID130691450
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol
SMILESC[C@H](O)[C@@H](N)c1ccc(Br)cc1O
InChIInChI=1S/C9H12BrNO2/c1-5(12)9(11)7-3-2-6(10)4-8(7)13/h2-5,9,12-13H,11H2,1H3/t5-,9+/m0/s1
InChIKeyIFTRXGYLLKRQMW-SSDLBLMSSA-N
XLogP1.54
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 51.54
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

5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol
CID 130863037
1-amino-1-(2,4-dibromophenyl)propan-2-ol
CID 130041715
5-bromo-2-[(1S)-1-hydroxyethyl]phenol
CID 102949153
(1R)-1-amino-1-(2-amino-4-bromophenyl)propan-2-ol
CID 130943677
2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol
CID 130715024
(1S,2R)-1-amino-1-(2,5-dibromophenyl)propan-2-ol;hydrochloride
CID 171271433
(1R,2S)-1-amino-1-(4-bromo-2-methoxyphenyl)propan-2-ol
CID 130727947
2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-5-bromophenol
CID 171262376
(1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)propan-2-ol
CID 130649262
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride
CID 171268073
2-[(1R,2S)-1-amino-2-hydroxypropyl]phenol
CID 55292695
(1S,2S)-1-amino-1-[5-bromo-2-(hydroxymethyl)phenyl]propan-2-ol
CID 130632072

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol?
The IUPAC name of 2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol (CID 130691450) is 2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol.
What is the SMILES notation for 2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol?
The canonical SMILES for 2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol is C[C@H](O)[C@@H](N)c1ccc(Br)cc1O.
What is the InChIKey of 2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol?
The InChIKey is IFTRXGYLLKRQMW-SSDLBLMSSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-5(12)9(11)7-3-2-6(10)4-8(7)13/h2-5,9,12-13H,11H2,1H3/t5-,9+/m0/s1.
What are the key properties of 2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol?
2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol has a molecular weight of 246.10 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol is sourced from PubChem (CID 130691450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).