4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline

C15H23N3O2 — CID 62994736

IUPAC4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
SMILESCc1ccc(NCC(C)CN2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O2/c1-12-5-6-14(15(9-12)18(19)20)16-10-13(2)11-17-7-3-4-8-17/h5-6,9,13,16H,3-4,7-8,10-11H2,1-2H3
InChIKeyNRTUMHXLZSZCPC-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.05
Rot. Bonds6

About 4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline

4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline (PubChem CID 62994736) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline.

Molecular Properties

Compound Name4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
PubChem CID62994736
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
SMILESCc1ccc(NCC(C)CN2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O2/c1-12-5-6-14(15(9-12)18(19)20)16-10-13(2)11-17-7-3-4-8-17/h5-6,9,13,16H,3-4,7-8,10-11H2,1-2H3
InChIKeyNRTUMHXLZSZCPC-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
CID 66065491
N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline
CID 51964340
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 61020092
4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline
CID 133389235
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-5-nitroaniline
CID 62590870
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 60967018
5-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyridin-2-amine
CID 83266893
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-6-nitroaniline
CID 63541950
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline
CID 62992142
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55834135
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-methyl-2-nitroaniline
CID 133389194

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline?
The IUPAC name of 4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline (CID 62994736) is 4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline.
What is the SMILES notation for 4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline?
The canonical SMILES for 4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline is Cc1ccc(NCC(C)CN2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline?
The InChIKey is NRTUMHXLZSZCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12-5-6-14(15(9-12)18(19)20)16-10-13(2)11-17-7-3-4-8-17/h5-6,9,13,16H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline?
4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline has a molecular weight of 277.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline is sourced from PubChem (CID 62994736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).