4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol

C13H20N2O4 — CID 171261153

IUPAC4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-8(2)3-5-12(17)13(14)9-4-6-11(16)10(7-9)15(18)19/h4,6-8,12-13,16-17H,3,5,14H2,1-2H3/t12-,13+/m0/s1
InChIKeyNHORASOKJALLPB-QWHCGFSZSA-N
MW268.31 g/mol
LogP2.10
Rot. Bonds6

About 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol

4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol (PubChem CID 171261153) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol
PubChem CID171261153
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-8(2)3-5-12(17)13(14)9-4-6-11(16)10(7-9)15(18)19/h4,6-8,12-13,16-17H,3,5,14H2,1-2H3/t12-,13+/m0/s1
InChIKeyNHORASOKJALLPB-QWHCGFSZSA-N
XLogP2.10
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol 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

(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol
CID 171268511
(1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol
CID 171262865
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171268512
4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride
CID 171219495
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
CID 171267608
4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride
CID 171261156
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
CID 171261794
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride
CID 171260784
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
CID 171872801
(1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride
CID 171260885
4-[(1S)-1-amino-2-fluoroethyl]-2-nitrophenol
CID 130623751
(1S,2R)-1-amino-1-(5-fluoro-2-nitrophenyl)-5-methylhexan-2-ol
CID 171268403

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol?
The IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol (CID 171261153) is 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol.
What is the SMILES notation for 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol?
The canonical SMILES for 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol is CC(C)CC[C@H](O)[C@H](N)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol?
The InChIKey is NHORASOKJALLPB-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-8(2)3-5-12(17)13(14)9-4-6-11(16)10(7-9)15(18)19/h4,6-8,12-13,16-17H,3,5,14H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol?
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol has a molecular weight of 268.31 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol is sourced from PubChem (CID 171261153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).