N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline

C12H17N3O2 — CID 80790491

IUPACN-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline
SMILESCNc1cc(N2CCCC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2/c1-9-4-3-5-14(9)11-6-10(13-2)7-12(8-11)15(16)17/h6-9,13H,3-5H2,1-2H3
InChIKeyUFKVQOTVKGFRRW-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.63
Rot. Bonds3

About N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline

N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline (PubChem CID 80790491) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline.

Molecular Properties

Compound NameN-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline
PubChem CID80790491
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline
SMILESCNc1cc(N2CCCC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2/c1-9-4-3-5-14(9)11-6-10(13-2)7-12(8-11)15(16)17/h6-9,13H,3-5H2,1-2H3
InChIKeyUFKVQOTVKGFRRW-UHFFFAOYSA-N
XLogP2.63
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline
CID 80791595
N-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline
CID 80855819
N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline
CID 80766851
[1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol
CID 112629547
[5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol
CID 81217943
3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline
CID 80763894
N,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine
CID 80831522
[1-(3-hydrazinyl-5-nitrophenyl)pyrrolidin-2-yl]methanol
CID 80898618
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
[3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-nitrophenyl]hydrazine
CID 102887930
N-ethyl-3-nitro-5-(2-propylpiperidin-1-yl)aniline
CID 83045065
4-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-2-one
CID 80843064

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline?
The IUPAC name of N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline (CID 80790491) is N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline.
What is the SMILES notation for N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline?
The canonical SMILES for N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline is CNc1cc(N2CCCC2C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline?
The InChIKey is UFKVQOTVKGFRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-4-3-5-14(9)11-6-10(13-2)7-12(8-11)15(16)17/h6-9,13H,3-5H2,1-2H3.
What are the key properties of N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline?
N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline has a molecular weight of 235.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline is sourced from PubChem (CID 80790491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).