3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline

C14H21N3O2 — CID 112649430

IUPAC3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline
SMILESCc1cc(NC(C)C2CCCNC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O2/c1-10-6-13(8-14(7-10)17(18)19)16-11(2)12-4-3-5-15-9-12/h6-8,11-12,15-16H,3-5,9H2,1-2H3
InChIKeyHQUUGOHFDAKADR-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.70
Rot. Bonds4

About 3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline

3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline (PubChem CID 112649430) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline.

Molecular Properties

Compound Name3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline
PubChem CID112649430
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline
SMILESCc1cc(NC(C)C2CCCNC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O2/c1-10-6-13(8-14(7-10)17(18)19)16-11(2)12-4-3-5-15-9-12/h6-8,11-12,15-16H,3-5,9H2,1-2H3
InChIKeyHQUUGOHFDAKADR-UHFFFAOYSA-N
XLogP2.70
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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

4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline
CID 62911788
4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline
CID 62047256
3-(3-methyl-5-nitrophenoxy)piperidine
CID 112649701
2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 119970420
3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80801597
2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119970419
3-chloro-5-nitro-N-(1-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119473927
2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119474115
3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 112649442
3-nitro-N-(1-piperidin-3-ylethyl)pyridin-4-amine
CID 62045707
2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 119970329
4,6-dimethyl-N-(1-piperidin-3-ylethyl)pyrimidin-2-amine
CID 62044870

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline?
The IUPAC name of 3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline (CID 112649430) is 3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline.
What is the SMILES notation for 3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline?
The canonical SMILES for 3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline is Cc1cc(NC(C)C2CCCNC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline?
The InChIKey is HQUUGOHFDAKADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-6-13(8-14(7-10)17(18)19)16-11(2)12-4-3-5-15-9-12/h6-8,11-12,15-16H,3-5,9H2,1-2H3.
What are the key properties of 3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline?
3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline has a molecular weight of 263.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline is sourced from PubChem (CID 112649430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).