3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline

C14H21N3O2 — CID 55248226

IUPAC3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
SMILESCc1cc(NCCC2CCCNC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-11-9-13(4-5-14(11)17(18)19)16-8-6-12-3-2-7-15-10-12/h4-5,9,12,15-16H,2-3,6-8,10H2,1H3
InChIKeyNTHYREJUMLQQNR-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.70
Rot. Bonds5

About 3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline

3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline (PubChem CID 55248226) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline.

Molecular Properties

Compound Name3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
PubChem CID55248226
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
SMILESCc1cc(NCCC2CCCNC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-11-9-13(4-5-14(11)17(18)19)16-8-6-12-3-2-7-15-10-12/h4-5,9,12,15-16H,2-3,6-8,10H2,1H3
InChIKeyNTHYREJUMLQQNR-UHFFFAOYSA-N
XLogP2.70
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
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-(2-cyclohexylethyl)-3-methyl-4-nitroaniline
CID 55223628
4-methyl-5-nitro-N-(2-piperidin-3-ylethyl)pyridin-2-amine
CID 79176343
2-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 55248421
5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 65343623
2-methyl-4-(2-piperidin-3-ylethylamino)benzamide
CID 81278418
5-methyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119556879
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 66079566
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104973157
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554162
1-N-(2-cyclopentylethyl)-4-nitrobenzene-1,3-diamine
CID 106749030
3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979191

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline?
The IUPAC name of 3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline (CID 55248226) is 3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline.
What is the SMILES notation for 3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline?
The canonical SMILES for 3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline is Cc1cc(NCCC2CCCNC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline?
The InChIKey is NTHYREJUMLQQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-11-9-13(4-5-14(11)17(18)19)16-8-6-12-3-2-7-15-10-12/h4-5,9,12,15-16H,2-3,6-8,10H2,1H3.
What are the key properties of 3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline?
3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline has a molecular weight of 263.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline is sourced from PubChem (CID 55248226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).