4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline

C15H23N3O2 — CID 133389235

IUPAC4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline
SMILESCCC(CNc1ccc(C)cc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C15H23N3O2/c1-3-13(17-8-4-5-9-17)11-16-14-7-6-12(2)10-15(14)18(19)20/h6-7,10,13,16H,3-5,8-9,11H2,1-2H3
InChIKeyIXXDJXIPAQSWRV-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.19
Rot. Bonds6

About 4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline

4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline (PubChem CID 133389235) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline.

Molecular Properties

Compound Name4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline
PubChem CID133389235
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline
SMILESCCC(CNc1ccc(C)cc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C15H23N3O2/c1-3-13(17-8-4-5-9-17)11-16-14-7-6-12(2)10-15(14)18(19)20/h6-7,10,13,16H,3-5,8-9,11H2,1-2H3
InChIKeyIXXDJXIPAQSWRV-UHFFFAOYSA-N
XLogP3.19
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.19
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

4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
CID 62994736
3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol
CID 103720934
2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 112726808
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline
CID 25359434
4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42941754
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-methyl-2-nitroaniline
CID 133389194
3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 112726814
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428
4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
CID 66065491
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline?
The IUPAC name of 4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline (CID 133389235) is 4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline.
What is the SMILES notation for 4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline?
The canonical SMILES for 4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline is CCC(CNc1ccc(C)cc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of 4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline?
The InChIKey is IXXDJXIPAQSWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-13(17-8-4-5-9-17)11-16-14-7-6-12(2)10-15(14)18(19)20/h6-7,10,13,16H,3-5,8-9,11H2,1-2H3.
What are the key properties of 4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline?
4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline has a molecular weight of 277.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline is sourced from PubChem (CID 133389235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).