2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol

C14H22N2O5 — CID 171271832

IUPAC2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol
SMILESCOc1cc([N+](=O)[O-])cc([C@H](N)[C@H](O)CCC(C)C)c1O
InChIInChI=1S/C14H22N2O5/c1-8(2)4-5-11(17)13(15)10-6-9(16(19)20)7-12(21-3)14(10)18/h6-8,11,13,17-18H,4-5,15H2,1-3H3/t11-,13+/m1/s1
InChIKeyXPOXLXBOSDXBKB-YPMHNXCESA-N
MW298.34 g/mol
LogP2.11
Rot. Bonds7

About 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol

2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol (PubChem CID 171271832) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol
PubChem CID171271832
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol
SMILESCOc1cc([N+](=O)[O-])cc([C@H](N)[C@H](O)CCC(C)C)c1O
InChIInChI=1S/C14H22N2O5/c1-8(2)4-5-11(17)13(15)10-6-9(16(19)20)7-12(21-3)14(10)18/h6-8,11,13,17-18H,4-5,15H2,1-3H3/t11-,13+/m1/s1
InChIKeyXPOXLXBOSDXBKB-YPMHNXCESA-N
XLogP2.11
TPSA118.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-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

2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol
CID 171236013
2-[(1R)-1-amino-3-hydroxypropyl]-6-methoxy-4-nitrophenol
CID 171216386
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride
CID 171260784
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol
CID 171235989
ethyl (3S)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171251821
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride
CID 171235990
(1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol
CID 171268398
3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide
CID 170875730
(3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile
CID 171260699
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
CID 171267608
2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol
CID 171191250
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol
CID 171270660

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol (CID 171271832) is 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol is COc1cc([N+](=O)[O-])cc([C@H](N)[C@H](O)CCC(C)C)c1O.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol?
The InChIKey is XPOXLXBOSDXBKB-YPMHNXCESA-N. The full InChI is InChI=1S/C14H22N2O5/c1-8(2)4-5-11(17)13(15)10-6-9(16(19)20)7-12(21-3)14(10)18/h6-8,11,13,17-18H,4-5,15H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol?
2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol has a molecular weight of 298.34 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol is sourced from PubChem (CID 171271832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).