2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride

C11H16BrClN2O4 — CID 171264978

IUPAC2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
SMILESCC(C)[C@H](O)[C@H](N)c1cc([N+](=O)[O-])cc(Br)c1O.Cl
InChIInChI=1S/C11H15BrN2O4.ClH/c1-5(2)10(15)9(13)7-3-6(14(17)18)4-8(12)11(7)16;/h3-5,9-10,15-16H,13H2,1-2H3;1H/t9-,10+;/m1./s1
InChIKeyBPEFDKIAXWRHQV-UXQCFNEQSA-N
MW355.62 g/mol
LogP2.50
Rot. Bonds4

About 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride

2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride (PubChem CID 171264978) has the molecular formula C11H16BrClN2O4 and a molecular weight of 355.62 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
PubChem CID171264978
Molecular FormulaC11H16BrClN2O4
Molecular Weight355.62 g/mol
Exact Mass354.00
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
SMILESCC(C)[C@H](O)[C@H](N)c1cc([N+](=O)[O-])cc(Br)c1O.Cl
InChIInChI=1S/C11H15BrN2O4.ClH/c1-5(2)10(15)9(13)7-3-6(14(17)18)4-8(12)11(7)16;/h3-5,9-10,15-16H,13H2,1-2H3;1H/t9-,10+;/m1./s1
InChIKeyBPEFDKIAXWRHQV-UXQCFNEQSA-N
XLogP2.50
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171264984
2-[(1S)-1-amino-2,2-dimethylpropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171244074
2-[(1R)-1-amino-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171213284
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol
CID 171270660
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol
CID 171270646
2-[(1R)-1-amino-2-fluoroethyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232884
2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171213288
2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232927
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171312642
2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232917
methyl (3R)-3-amino-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244060
2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol
CID 171232890

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride (CID 171264978) is 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride is CC(C)[C@H](O)[C@H](N)c1cc([N+](=O)[O-])cc(Br)c1O.Cl.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride?
The InChIKey is BPEFDKIAXWRHQV-UXQCFNEQSA-N. The full InChI is InChI=1S/C11H15BrN2O4.ClH/c1-5(2)10(15)9(13)7-3-6(14(17)18)4-8(12)11(7)16;/h3-5,9-10,15-16H,13H2,1-2H3;1H/t9-,10+;/m1./s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride?
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride has a molecular weight of 355.62 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171264978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).