(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride

C13H20BrClN2O3 — CID 171268512

IUPAC(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1ccc(Br)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C13H19BrN2O3.ClH/c1-8(2)3-6-12(17)13(15)9-4-5-10(14)11(7-9)16(18)19;/h4-5,7-8,12-13,17H,3,6,15H2,1-2H3;1H/t12-,13+;/m1./s1
InChIKeyBPGNAMRORCZPAO-KZCZEQIWSA-N
MW367.67 g/mol
LogP3.58
Rot. Bonds6

About (1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride (PubChem CID 171268512) has the molecular formula C13H20BrClN2O3 and a molecular weight of 367.67 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride
PubChem CID171268512
Molecular FormulaC13H20BrClN2O3
Molecular Weight367.67 g/mol
Exact Mass366.03
IUPAC Name(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1ccc(Br)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C13H19BrN2O3.ClH/c1-8(2)3-6-12(17)13(15)9-4-5-10(14)11(7-9)16(18)19;/h4-5,7-8,12-13,17H,3,6,15H2,1-2H3;1H/t12-,13+;/m1./s1
InChIKeyBPGNAMRORCZPAO-KZCZEQIWSA-N
XLogP3.58
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.67
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol
CID 171268511
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol
CID 171261153
(1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol
CID 171262865
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
CID 171267608
(1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171271478
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol
CID 171267231
(1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171206218
(1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride
CID 171206231
(1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride
CID 171260885
(1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride
CID 171268496
(1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclobutylethanol;hydrochloride
CID 171268494

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride (CID 171268512) is (1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride is CC(C)CC[C@@H](O)[C@@H](N)c1ccc(Br)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride?
The InChIKey is BPGNAMRORCZPAO-KZCZEQIWSA-N. The full InChI is InChI=1S/C13H19BrN2O3.ClH/c1-8(2)3-6-12(17)13(15)9-4-5-10(14)11(7-9)16(18)19;/h4-5,7-8,12-13,17H,3,6,15H2,1-2H3;1H/t12-,13+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride has a molecular weight of 367.67 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride is sourced from PubChem (CID 171268512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).