5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline

C13H19N3O4 — CID 103538648

IUPAC5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline
SMILESCOC1CN(Cc2ccc([N+](=O)[O-])c(N)c2)CC1OC
InChIInChI=1S/C13H19N3O4/c1-19-12-7-15(8-13(12)20-2)6-9-3-4-11(16(17)18)10(14)5-9/h3-5,12-13H,6-8,14H2,1-2H3
InChIKeyQVGMEZIQESPSHP-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.02
Rot. Bonds5

About 5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline

5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline (PubChem CID 103538648) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline
PubChem CID103538648
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline
SMILESCOC1CN(Cc2ccc([N+](=O)[O-])c(N)c2)CC1OC
InChIInChI=1S/C13H19N3O4/c1-19-12-7-15(8-13(12)20-2)6-9-3-4-11(16(17)18)10(14)5-9/h3-5,12-13H,6-8,14H2,1-2H3
InChIKeyQVGMEZIQESPSHP-UHFFFAOYSA-N
XLogP1.02
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine
CID 103532659
2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
CID 103531057
1-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 102966676
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
CID 103538644
5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline
CID 63971044
5-(bromomethyl)-2-nitroaniline
CID 91281437
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351674
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681747
1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine
CID 115558500
1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120840154

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline?
The IUPAC name of 5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline (CID 103538648) is 5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline?
The canonical SMILES for 5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline is COC1CN(Cc2ccc([N+](=O)[O-])c(N)c2)CC1OC.
What is the InChIKey of 5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline?
The InChIKey is QVGMEZIQESPSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-19-12-7-15(8-13(12)20-2)6-9-3-4-11(16(17)18)10(14)5-9/h3-5,12-13H,6-8,14H2,1-2H3.
What are the key properties of 5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline?
5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline has a molecular weight of 281.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 103538648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).