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

C14H21N3O2 — CID 62911788

IUPAC4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline
SMILESCc1ccc(NC(C)C2CCCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-10-5-6-13(8-14(10)17(18)19)16-11(2)12-4-3-7-15-9-12/h5-6,8,11-12,15-16H,3-4,7,9H2,1-2H3
InChIKeyUSWGCGCCLKQLIK-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.70
Rot. Bonds4

About 4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline

4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline (PubChem CID 62911788) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline.

Molecular Properties

Compound Name4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline
PubChem CID62911788
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline
SMILESCc1ccc(NC(C)C2CCCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-10-5-6-13(8-14(10)17(18)19)16-11(2)12-4-3-7-15-9-12/h5-6,8,11-12,15-16H,3-4,7,9H2,1-2H3
InChIKeyUSWGCGCCLKQLIK-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

3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline
CID 112649430
N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline
CID 115766646
4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline
CID 62047256
N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline
CID 43718375
3-nitro-N-(1-piperidin-3-ylethyl)pyridin-4-amine
CID 62045707
1-cyclopentyl-N-(4-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 106738167
4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline
CID 79767906
3-chloro-N-(1-cyclohexylethyl)-4-nitroaniline
CID 82864806
2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 119970420
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119474115
2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119970419

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline?
The IUPAC name of 4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline (CID 62911788) is 4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline.
What is the SMILES notation for 4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline?
The canonical SMILES for 4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline is Cc1ccc(NC(C)C2CCCNC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline?
The InChIKey is USWGCGCCLKQLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-5-6-13(8-14(10)17(18)19)16-11(2)12-4-3-7-15-9-12/h5-6,8,11-12,15-16H,3-4,7,9H2,1-2H3.
What are the key properties of 4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline?
4-methyl-3-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 4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline is sourced from PubChem (CID 62911788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).