(1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine

C13H20N2O3 — CID 171202856

IUPAC(1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine
SMILESCOc1ccc([C@H](N)CCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-9(2)4-6-11(14)10-5-7-13(18-3)12(8-10)15(16)17/h5,7-9,11H,4,6,14H2,1-3H3/t11-/m1/s1
InChIKeyOPVARVXQHHMDMR-LLVKDONJSA-N
MW252.31 g/mol
LogP3.04
Rot. Bonds6

About (1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine

(1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine (PubChem CID 171202856) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name(1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine
PubChem CID171202856
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine
SMILESCOc1ccc([C@H](N)CCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-9(2)4-6-11(14)10-5-7-13(18-3)12(8-10)15(16)17/h5,7-9,11H,4,6,14H2,1-3H3/t11-/m1/s1
InChIKeyOPVARVXQHHMDMR-LLVKDONJSA-N
XLogP3.04
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
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

(1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine
CID 171202812
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
CID 171267608
4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride
CID 171219495
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride
CID 171267605
(1R)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171201487
(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171210846
1-(3,4-dimethoxyphenyl)-5-methylhexan-1-amine
CID 83162187
1-methoxy-4-(6-methylheptyl)-2-nitrobenzene
CID 154397159
methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247321
methyl (3R)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240607
methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
CID 82348833

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine?
The IUPAC name of (1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine (CID 171202856) is (1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine.
What is the SMILES notation for (1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine?
The canonical SMILES for (1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine is COc1ccc([C@H](N)CCC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine?
The InChIKey is OPVARVXQHHMDMR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(2)4-6-11(14)10-5-7-13(18-3)12(8-10)15(16)17/h5,7-9,11H,4,6,14H2,1-3H3/t11-/m1/s1.
What are the key properties of (1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine?
(1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine has a molecular weight of 252.31 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine is sourced from PubChem (CID 171202856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).