2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol

C13H20N2O4 — CID 171236013

IUPAC2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol
SMILESCOc1cc([N+](=O)[O-])cc([C@@H](N)CCC(C)C)c1O
InChIInChI=1S/C13H20N2O4/c1-8(2)4-5-11(14)10-6-9(15(17)18)7-12(19-3)13(10)16/h6-8,11,16H,4-5,14H2,1-3H3/t11-/m0/s1
InChIKeyFDXRJVJBERHUPB-NSHDSACASA-N
MW268.31 g/mol
LogP2.74
Rot. Bonds6

About 2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol

2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol (PubChem CID 171236013) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol
PubChem CID171236013
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol
SMILESCOc1cc([N+](=O)[O-])cc([C@@H](N)CCC(C)C)c1O
InChIInChI=1S/C13H20N2O4/c1-8(2)4-5-11(14)10-6-9(15(17)18)7-12(19-3)13(10)16/h6-8,11,16H,4-5,14H2,1-3H3/t11-/m0/s1
InChIKeyFDXRJVJBERHUPB-NSHDSACASA-N
XLogP2.74
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
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)-1-amino-3-hydroxypropyl]-6-methoxy-4-nitrophenol
CID 171216386
2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol
CID 171271832
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
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol
CID 171235989
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride
CID 171235990
ethyl (3S)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171251821
2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol
CID 171191250
2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol
CID 171191590
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171251805
2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol
CID 171214789
4-[(1S)-1-amino-4-methylpentyl]-2,6-dimethoxyphenol;hydrochloride
CID 171219344

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol?
The IUPAC name of 2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol (CID 171236013) is 2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol.
What is the SMILES notation for 2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol?
The canonical SMILES for 2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol is COc1cc([N+](=O)[O-])cc([C@@H](N)CCC(C)C)c1O.
What is the InChIKey of 2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol?
The InChIKey is FDXRJVJBERHUPB-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2O4/c1-8(2)4-5-11(14)10-6-9(15(17)18)7-12(19-3)13(10)16/h6-8,11,16H,4-5,14H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol?
2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol has a molecular weight of 268.31 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol is sourced from PubChem (CID 171236013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).