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

C13H20N2O4 — CID 83007872

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine
SMILESCCC(Cc1cc(OC)c(OC)cc1[N+](=O)[O-])NC
InChIInChI=1S/C13H20N2O4/c1-5-10(14-2)6-9-7-12(18-3)13(19-4)8-11(9)15(16)17/h7-8,10,14H,5-6H2,1-4H3
InChIKeyAGBQUKVQVQEAMB-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.15
Rot. Bonds7

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

1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine (PubChem CID 83007872) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine
PubChem CID83007872
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine
SMILESCCC(Cc1cc(OC)c(OC)cc1[N+](=O)[O-])NC
InChIInChI=1S/C13H20N2O4/c1-5-10(14-2)6-9-7-12(18-3)13(19-4)8-11(9)15(16)17/h7-8,10,14H,5-6H2,1-4H3
InChIKeyAGBQUKVQVQEAMB-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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

1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol
CID 83008622
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline
CID 103578140
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271
N-butan-2-yl-4,5-dimethoxy-2-nitroaniline
CID 83008526
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid
CID 83005286
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid
CID 90486184

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine (CID 83007872) is 1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine is CCC(Cc1cc(OC)c(OC)cc1[N+](=O)[O-])NC.
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine?
The InChIKey is AGBQUKVQVQEAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-5-10(14-2)6-9-7-12(18-3)13(19-4)8-11(9)15(16)17/h7-8,10,14H,5-6H2,1-4H3.
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine?
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine has a molecular weight of 268.31 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine is sourced from PubChem (CID 83007872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).