2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline

C14H21N3O4 — CID 107351674

IUPAC2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline
SMILESCNc1c(CN2CC(OC)C(OC)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-15-14-10(5-4-6-11(14)17(18)19)7-16-8-12(20-2)13(9-16)21-3/h4-6,12-13,15H,7-9H2,1-3H3
InChIKeyKZBHRPKEWKUSJH-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.48
Rot. Bonds6

About 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline

2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline (PubChem CID 107351674) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline.

Molecular Properties

Compound Name2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline
PubChem CID107351674
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline
SMILESCNc1c(CN2CC(OC)C(OC)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-15-14-10(5-4-6-11(14)17(18)19)7-16-8-12(20-2)13(9-16)21-3/h4-6,12-13,15H,7-9H2,1-3H3
InChIKeyKZBHRPKEWKUSJH-UHFFFAOYSA-N
XLogP1.48
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline
CID 107351228
N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline
CID 107351669
N-methyl-2-nitro-6-[(3-propylpyrrolidin-1-yl)methyl]aniline
CID 107351546
4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one
CID 107351990
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one
CID 107351752
[2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]hydrazine
CID 107353090
2-(2,3-dihydroindol-1-ylmethyl)-N-methyl-6-nitroaniline
CID 107350646
2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline
CID 107352397
N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline
CID 107351765
N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline
CID 107352339
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
CID 103538644

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline?
The IUPAC name of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline (CID 107351674) is 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline.
What is the SMILES notation for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline?
The canonical SMILES for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline is CNc1c(CN2CC(OC)C(OC)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline?
The InChIKey is KZBHRPKEWKUSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-15-14-10(5-4-6-11(14)17(18)19)7-16-8-12(20-2)13(9-16)21-3/h4-6,12-13,15H,7-9H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline?
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline has a molecular weight of 295.34 g/mol, XLogP of 1.48, 6 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]-N-methyl-6-nitroaniline is sourced from PubChem (CID 107351674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).