2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine

C13H20N2O4 — CID 116987756

IUPAC2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine
SMILESCCC(CNC)c1cc(OC)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-5-9(8-14-2)10-6-11(15(16)17)13(19-4)12(7-10)18-3/h6-7,9,14H,5,8H2,1-4H3
InChIKeyMIYXWEWMOLUIKI-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.33
Rot. Bonds7

About 2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine

2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine (PubChem CID 116987756) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine
PubChem CID116987756
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine
SMILESCCC(CNC)c1cc(OC)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-5-9(8-14-2)10-6-11(15(16)17)13(19-4)12(7-10)18-3/h6-7,9,14H,5,8H2,1-4H3
InChIKeyMIYXWEWMOLUIKI-UHFFFAOYSA-N
XLogP2.33
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene
CID 118565953
2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol
CID 116987737
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
CID 22959553
3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038
1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
(3,4-dimethoxy-5-nitrophenyl)-pyridin-2-ylmethanol
CID 21459111
N-[(3,4-dimethoxy-5-nitrophenyl)-(4-fluorophenyl)methyl]-2-phenylethanamine
CID 174419967
5-ethynyl-1,2-dimethoxy-3-nitrobenzene
CID 142496757
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine
CID 83007872
1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol
CID 21459115

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine?
The IUPAC name of 2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine (CID 116987756) is 2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine.
What is the SMILES notation for 2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine?
The canonical SMILES for 2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine is CCC(CNC)c1cc(OC)c(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine?
The InChIKey is MIYXWEWMOLUIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-5-9(8-14-2)10-6-11(15(16)17)13(19-4)12(7-10)18-3/h6-7,9,14H,5,8H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine?
2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine has a molecular weight of 268.31 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine is sourced from PubChem (CID 116987756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).