N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline

C13H19N3O2 — CID 167564206

IUPACN-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline
SMILESCNc1c(N2CCC[C@@H](C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c1-10-5-4-8-15(9-10)11-6-3-7-12(16(17)18)13(11)14-2/h3,6-7,10,14H,4-5,8-9H2,1-2H3/t10-/m1/s1
InChIKeyKJQOCAOJENBWRM-SNVBAGLBSA-N
MW249.31 g/mol
LogP2.87
Rot. Bonds3

About N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline

N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline (PubChem CID 167564206) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline.

Molecular Properties

Compound NameN-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline
PubChem CID167564206
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline
SMILESCNc1c(N2CCC[C@@H](C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c1-10-5-4-8-15(9-10)11-6-3-7-12(16(17)18)13(11)14-2/h3,6-7,10,14H,4-5,8-9H2,1-2H3/t10-/m1/s1
InChIKeyKJQOCAOJENBWRM-SNVBAGLBSA-N
XLogP2.87
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.87
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

[3-(3-methylpiperidin-1-yl)-2-nitrophenyl]hydrazine
CID 80927463
[2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone
CID 115936769
[2-(methylamino)-3-nitrophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 112580603
N-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide
CID 107681482
[2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate
CID 99805645
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
CID 43122182
N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18276209
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde
CID 43083204
1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde
CID 63076082
N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900264

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline?
The IUPAC name of N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline (CID 167564206) is N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline.
What is the SMILES notation for N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline?
The canonical SMILES for N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline is CNc1c(N2CCC[C@@H](C)C2)cccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline?
The InChIKey is KJQOCAOJENBWRM-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10-5-4-8-15(9-10)11-6-3-7-12(16(17)18)13(11)14-2/h3,6-7,10,14H,4-5,8-9H2,1-2H3/t10-/m1/s1.
What are the key properties of N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline?
N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline has a molecular weight of 249.31 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline is sourced from PubChem (CID 167564206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).