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

C10H14BrNO2 — CID 130715024

IUPAC2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol
SMILESCC[C@H](O)[C@H](N)c1ccc(Br)cc1O
InChIInChI=1S/C10H14BrNO2/c1-2-8(13)10(12)7-4-3-6(11)5-9(7)14/h3-5,8,10,13-14H,2,12H2,1H3/t8-,10+/m0/s1
InChIKeyNNIVQYFJLUENQK-WCBMZHEXSA-N
MW260.13 g/mol
LogP1.93
Rot. Bonds3

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

2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol (PubChem CID 130715024) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol
PubChem CID130715024
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol
SMILESCC[C@H](O)[C@H](N)c1ccc(Br)cc1O
InChIInChI=1S/C10H14BrNO2/c1-2-8(13)10(12)7-4-3-6(11)5-9(7)14/h3-5,8,10,13-14H,2,12H2,1H3/t8-,10+/m0/s1
InChIKeyNNIVQYFJLUENQK-WCBMZHEXSA-N
XLogP1.93
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride
CID 171268073
2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol
CID 130691450
5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol
CID 130863037
5-bromo-2-[(1S)-1-hydroxyethyl]phenol
CID 102949153
2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-5-bromophenol
CID 171262376
2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol
CID 131036322
2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride
CID 171224277
2-[(1R)-1-amino-4-methylpentyl]-5-bromophenol;hydrochloride
CID 171204721
2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride
CID 171198644
2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol
CID 171224302
2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride
CID 171224293
2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride
CID 171270306

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol (CID 130715024) is 2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol is CC[C@H](O)[C@H](N)c1ccc(Br)cc1O.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol?
The InChIKey is NNIVQYFJLUENQK-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H14BrNO2/c1-2-8(13)10(12)7-4-3-6(11)5-9(7)14/h3-5,8,10,13-14H,2,12H2,1H3/t8-,10+/m0/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol?
2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol has a molecular weight of 260.13 g/mol, XLogP of 1.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol is sourced from PubChem (CID 130715024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).