N-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline

C14H21N3O2 — CID 80855819

IUPACN-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline
SMILESCNc1cc(N2CCCC2C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O2/c1-10(2)14-5-4-6-16(14)12-7-11(15-3)8-13(9-12)17(18)19/h7-10,14-15H,4-6H2,1-3H3
InChIKeyFFEYAGJYNNPCQU-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.26
Rot. Bonds4

About N-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline

N-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline (PubChem CID 80855819) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline.

Molecular Properties

Compound NameN-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline
PubChem CID80855819
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline
SMILESCNc1cc(N2CCCC2C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O2/c1-10(2)14-5-4-6-16(14)12-7-11(15-3)8-13(9-12)17(18)19/h7-10,14-15H,4-6H2,1-3H3
InChIKeyFFEYAGJYNNPCQU-UHFFFAOYSA-N
XLogP3.26
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.26
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-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline
CID 80790491
3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid
CID 107190883
[1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol
CID 112629547
N,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine
CID 80831522
3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline
CID 80791595
[1-(3-hydrazinyl-5-nitrophenyl)pyrrolidin-2-yl]methanol
CID 80898618
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline
CID 80766851
3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline
CID 80763894
1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine
CID 62897062
N-ethyl-3-nitro-5-(2-propylpiperidin-1-yl)aniline
CID 83045065
[5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol
CID 81217943

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline?
The IUPAC name of N-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline (CID 80855819) is N-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline.
What is the SMILES notation for N-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline?
The canonical SMILES for N-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline is CNc1cc(N2CCCC2C(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline?
The InChIKey is FFEYAGJYNNPCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10(2)14-5-4-6-16(14)12-7-11(15-3)8-13(9-12)17(18)19/h7-10,14-15H,4-6H2,1-3H3.
What are the key properties of N-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline?
N-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline has a molecular weight of 263.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline is sourced from PubChem (CID 80855819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).