2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline

C13H18N4O4 — CID 112726808

IUPAC2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
SMILESCC(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C13H18N4O4/c1-10(15-6-2-3-7-15)9-14-12-5-4-11(16(18)19)8-13(12)17(20)21/h4-5,8,10,14H,2-3,6-7,9H2,1H3
InChIKeyNCPNVALBYRXNFK-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.40
Rot. Bonds6

About 2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline

2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline (PubChem CID 112726808) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline.

Molecular Properties

Compound Name2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
PubChem CID112726808
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
SMILESCC(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C13H18N4O4/c1-10(15-6-2-3-7-15)9-14-12-5-4-11(16(18)19)8-13(12)17(20)21/h4-5,8,10,14H,2-3,6-7,9H2,1H3
InChIKeyNCPNVALBYRXNFK-UHFFFAOYSA-N
XLogP2.40
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 112726814
2-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 61018070
5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 116737259
4-nitro-3-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 82992140
2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile
CID 115500440
4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile
CID 60505867
5-nitro-N-(2-piperidin-1-ylpropyl)pyridin-2-amine
CID 54899460
4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 62912812
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline
CID 133389235
N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 60505928
N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide
CID 133287211

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline?
The IUPAC name of 2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline (CID 112726808) is 2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline.
What is the SMILES notation for 2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline?
The canonical SMILES for 2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline is CC(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of 2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline?
The InChIKey is NCPNVALBYRXNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-10(15-6-2-3-7-15)9-14-12-5-4-11(16(18)19)8-13(12)17(20)21/h4-5,8,10,14H,2-3,6-7,9H2,1H3.
What are the key properties of 2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline?
2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline has a molecular weight of 294.31 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline is sourced from PubChem (CID 112726808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).