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

C12H18BrClN2O4 — CID 171264984

IUPAC2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride
SMILESCCC(C)[C@H](O)[C@H](N)c1cc([N+](=O)[O-])cc(Br)c1O.Cl
InChIInChI=1S/C12H17BrN2O4.ClH/c1-3-6(2)11(16)10(14)8-4-7(15(18)19)5-9(13)12(8)17;/h4-6,10-11,16-17H,3,14H2,1-2H3;1H/t6?,10-,11+;/m1./s1
InChIKeyGZMBHPSASKHPMK-FVATXLHGSA-N
MW369.64 g/mol
LogP2.89
Rot. Bonds5

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

2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride (PubChem CID 171264984) has the molecular formula C12H18BrClN2O4 and a molecular weight of 369.64 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride
PubChem CID171264984
Molecular FormulaC12H18BrClN2O4
Molecular Weight369.64 g/mol
Exact Mass368.01
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride
SMILESCCC(C)[C@H](O)[C@H](N)c1cc([N+](=O)[O-])cc(Br)c1O.Cl
InChIInChI=1S/C12H17BrN2O4.ClH/c1-3-6(2)11(16)10(14)8-4-7(15(18)19)5-9(13)12(8)17;/h4-6,10-11,16-17H,3,14H2,1-2H3;1H/t6?,10-,11+;/m1./s1
InChIKeyGZMBHPSASKHPMK-FVATXLHGSA-N
XLogP2.89
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.64
LogP ≤ 52.89
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-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171264978
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol
CID 171270660
2-[(1R)-1-amino-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171213284
2-[(1R)-1-amino-2-fluoroethyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232884
2-[(1S)-1-amino-2,2-dimethylpropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171244074
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-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol
CID 171270646
3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride
CID 171262914
methyl (3R)-3-amino-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244060
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171312642
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-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride (CID 171264984) is 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride is CCC(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-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride?
The InChIKey is GZMBHPSASKHPMK-FVATXLHGSA-N. The full InChI is InChI=1S/C12H17BrN2O4.ClH/c1-3-6(2)11(16)10(14)8-4-7(15(18)19)5-9(13)12(8)17;/h4-6,10-11,16-17H,3,14H2,1-2H3;1H/t6?,10-,11+;/m1./s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride?
2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride has a molecular weight of 369.64 g/mol, XLogP of 2.89, 5 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-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171264984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).