4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline

C13H19N3O2 — CID 99968922

IUPAC4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(N)cc1N1CCCC[C@H]1C
InChIInChI=1S/C13H19N3O2/c1-9-7-13(16(17)18)11(14)8-12(9)15-6-4-3-5-10(15)2/h7-8,10H,3-6,14H2,1-2H3/t10-/m1/s1
InChIKeyKFYAQQWBLHTHHQ-SNVBAGLBSA-N
MW249.31 g/mol
LogP2.86
Rot. Bonds2

About 4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline

4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline (PubChem CID 99968922) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline.

Molecular Properties

Compound Name4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline
PubChem CID99968922
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(N)cc1N1CCCC[C@H]1C
InChIInChI=1S/C13H19N3O2/c1-9-7-13(16(17)18)11(14)8-12(9)15-6-4-3-5-10(15)2/h7-8,10H,3-6,14H2,1-2H3/t10-/m1/s1
InChIKeyKFYAQQWBLHTHHQ-SNVBAGLBSA-N
XLogP2.86
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethyl-2-[(2S)-2-methylpiperidin-1-yl]aniline
CID 94675572
N-[2-amino-4-methyl-5-[(2R)-2-methylpiperidin-1-yl]phenyl]acetamide
CID 99968968
6-[(2S)-2-methylpiperidin-1-yl]-5-nitro-1,3-benzothiazol-2-amine
CID 28689486
1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 50880027
(2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 94068344
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline
CID 100803010
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole
CID 7427324
4-(2-methylpiperidin-1-yl)-7-nitroquinolin-8-ol
CID 167216788
1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine
CID 50880046
5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine
CID 166564417

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline?
The IUPAC name of 4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline (CID 99968922) is 4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline.
What is the SMILES notation for 4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline?
The canonical SMILES for 4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline is Cc1cc([N+](=O)[O-])c(N)cc1N1CCCC[C@H]1C.
What is the InChIKey of 4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline?
The InChIKey is KFYAQQWBLHTHHQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-7-13(16(17)18)11(14)8-12(9)15-6-4-3-5-10(15)2/h7-8,10H,3-6,14H2,1-2H3/t10-/m1/s1.
What are the key properties of 4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline?
4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline has a molecular weight of 249.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline is sourced from PubChem (CID 99968922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).