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

C13H19N3O4 — CID 103538644

IUPAC2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
SMILESCOC1CN(Cc2cc([N+](=O)[O-])ccc2N)CC1OC
InChIInChI=1S/C13H19N3O4/c1-19-12-7-15(8-13(12)20-2)6-9-5-10(16(17)18)3-4-11(9)14/h3-5,12-13H,6-8,14H2,1-2H3
InChIKeyQYDZDMAKIWTERT-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.02
Rot. Bonds5

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

2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline (PubChem CID 103538644) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
PubChem CID103538644
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
SMILESCOC1CN(Cc2cc([N+](=O)[O-])ccc2N)CC1OC
InChIInChI=1S/C13H19N3O4/c1-19-12-7-15(8-13(12)20-2)6-9-5-10(16(17)18)3-4-11(9)14/h3-5,12-13H,6-8,14H2,1-2H3
InChIKeyQYDZDMAKIWTERT-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

5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline
CID 103538648
[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
CID 62176642
1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
CID 62208090
4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione
CID 66085784
(2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103538514
1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine
CID 103535532
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-nitroaniline
CID 79932525
1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512707
2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline
CID 63159765
1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62208593
2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62332198
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351674

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline (CID 103538644) is 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline is COC1CN(Cc2cc([N+](=O)[O-])ccc2N)CC1OC.
What is the InChIKey of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline?
The InChIKey is QYDZDMAKIWTERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-19-12-7-15(8-13(12)20-2)6-9-5-10(16(17)18)3-4-11(9)14/h3-5,12-13H,6-8,14H2,1-2H3.
What are the key properties of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline?
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-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 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 103538644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).