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

C14H21N3O2 — CID 62992142

IUPACN-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline
SMILESCC(CNc1cccc([N+](=O)[O-])c1)CN1CCCC1
InChIInChI=1S/C14H21N3O2/c1-12(11-16-7-2-3-8-16)10-15-13-5-4-6-14(9-13)17(18)19/h4-6,9,12,15H,2-3,7-8,10-11H2,1H3
InChIKeyDCFWEZCXBFWBFC-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.74
Rot. Bonds6

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

N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline (PubChem CID 62992142) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline.

Molecular Properties

Compound NameN-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline
PubChem CID62992142
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline
SMILESCC(CNc1cccc([N+](=O)[O-])c1)CN1CCCC1
InChIInChI=1S/C14H21N3O2/c1-12(11-16-7-2-3-8-16)10-15-13-5-4-6-14(9-13)17(18)19/h4-6,9,12,15H,2-3,7-8,10-11H2,1H3
InChIKeyDCFWEZCXBFWBFC-UHFFFAOYSA-N
XLogP2.74
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.74
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

2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-5-nitroaniline
CID 62590870
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 61020092
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyridin-2-amine
CID 62994385
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 60967018
3-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 54967768
1-(3-nitroanilino)propan-2-ol
CID 43500225
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-6-nitroaniline
CID 63541950
4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
CID 66065491
1-N-(3-nitrophenyl)butane-1,2-diamine
CID 63730793
3-methyl-2-[(3-nitroanilino)methyl]butanoic acid
CID 65226300
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 112683085

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline?
The IUPAC name of N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline (CID 62992142) is N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline.
What is the SMILES notation for N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline?
The canonical SMILES for N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline is CC(CNc1cccc([N+](=O)[O-])c1)CN1CCCC1.
What is the InChIKey of N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline?
The InChIKey is DCFWEZCXBFWBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-12(11-16-7-2-3-8-16)10-15-13-5-4-6-14(9-13)17(18)19/h4-6,9,12,15H,2-3,7-8,10-11H2,1H3.
What are the key properties of N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline?
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline has a molecular weight of 263.34 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline is sourced from PubChem (CID 62992142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).