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

C12H18BrClN2O4 — CID 171271168

IUPAC2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride
SMILESCC(C)(C)[C@@H](O)[C@@H](N)c1cc(Br)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C12H17BrN2O4.ClH/c1-12(2,3)11(17)9(14)7-4-6(13)5-8(10(7)16)15(18)19;/h4-5,9,11,16-17H,14H2,1-3H3;1H/t9-,11-;/m0./s1
InChIKeyYETMGRLRUPMOKC-ROLPUNSJSA-N
MW369.64 g/mol
LogP2.89
Rot. Bonds3

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

2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride (PubChem CID 171271168) has the molecular formula C12H18BrClN2O4 and a molecular weight of 369.64 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride
PubChem CID171271168
Molecular FormulaC12H18BrClN2O4
Molecular Weight369.64 g/mol
Exact Mass368.01
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride
SMILESCC(C)(C)[C@@H](O)[C@@H](N)c1cc(Br)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C12H17BrN2O4.ClH/c1-12(2,3)11(17)9(14)7-4-6(13)5-8(10(7)16)15(18)19;/h4-5,9,11,16-17H,14H2,1-3H3;1H/t9-,11-;/m0./s1
InChIKeyYETMGRLRUPMOKC-ROLPUNSJSA-N
XLogP2.89
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
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

4-bromo-2-(1-hydroxyethyl)-6-nitrophenol
CID 69261586
4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744
3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol
CID 171268582
2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol
CID 171234390
2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol
CID 171214789
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171234427
2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol
CID 171214764
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol
CID 171214756
methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate
CID 171244531
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol
CID 131360385
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol
CID 171251273
(1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171267829

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride (CID 171271168) is 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride is CC(C)(C)[C@@H](O)[C@@H](N)c1cc(Br)cc([N+](=O)[O-])c1O.Cl.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride?
The InChIKey is YETMGRLRUPMOKC-ROLPUNSJSA-N. The full InChI is InChI=1S/C12H17BrN2O4.ClH/c1-12(2,3)11(17)9(14)7-4-6(13)5-8(10(7)16)15(18)19;/h4-5,9,11,16-17H,14H2,1-3H3;1H/t9-,11-;/m0./s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride?
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride has a molecular weight of 369.64 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride is sourced from PubChem (CID 171271168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).