2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline

C13H19N3O2 — CID 78918375

IUPAC2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESCc1cccc([N+](=O)[O-])c1NCCN1CCCC1
InChIInChI=1S/C13H19N3O2/c1-11-5-4-6-12(16(17)18)13(11)14-7-10-15-8-2-3-9-15/h4-6,14H,2-3,7-10H2,1H3
InChIKeyROYBSPUCVSFPMM-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.41
Rot. Bonds5

About 2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline

2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline (PubChem CID 78918375) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline.

Molecular Properties

Compound Name2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
PubChem CID78918375
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESCc1cccc([N+](=O)[O-])c1NCCN1CCCC1
InChIInChI=1S/C13H19N3O2/c1-11-5-4-6-12(16(17)18)13(11)14-7-10-15-8-2-3-9-15/h4-6,14H,2-3,7-10H2,1H3
InChIKeyROYBSPUCVSFPMM-UHFFFAOYSA-N
XLogP2.41
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.41
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

N-[2-(azepan-1-yl)ethyl]-2,6-dimethylaniline
CID 54807240
N-[2-(azepan-1-yl)ethyl]-4-methyl-3-nitroaniline
CID 62910380
2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
N-(2-methyl-6-nitrophenyl)-2-piperidin-1-ylacetamide
CID 13478077
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine
CID 113333701
2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile
CID 107111117
2,6-dimethyl-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 62331138
N-[2-(2-methyl-6-nitroanilino)ethyl]methanesulfonamide
CID 78918376
N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
CID 115553819
5-methyl-4-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
CID 83268380
2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline
CID 115715738

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline?
The IUPAC name of 2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline (CID 78918375) is 2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline.
What is the SMILES notation for 2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline?
The canonical SMILES for 2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline is Cc1cccc([N+](=O)[O-])c1NCCN1CCCC1.
What is the InChIKey of 2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline?
The InChIKey is ROYBSPUCVSFPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-11-5-4-6-12(16(17)18)13(11)14-7-10-15-8-2-3-9-15/h4-6,14H,2-3,7-10H2,1H3.
What are the key properties of 2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline?
2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline has a molecular weight of 249.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline is sourced from PubChem (CID 78918375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).