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

C15H23N3O2 — CID 114516044

IUPAC2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCCC1CCN(C)CC1
InChIInChI=1S/C15H23N3O2/c1-12-3-4-14(18(19)20)11-15(12)16-8-5-13-6-9-17(2)10-7-13/h3-4,11,13,16H,5-10H2,1-2H3
InChIKeyWCGGGMOCGZVNBB-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.05
Rot. Bonds5

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

2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline (PubChem CID 114516044) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline
PubChem CID114516044
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCCC1CCN(C)CC1
InChIInChI=1S/C15H23N3O2/c1-12-3-4-14(18(19)20)11-15(12)16-8-5-13-6-9-17(2)10-7-13/h3-4,11,13,16H,5-10H2,1-2H3
InChIKeyWCGGGMOCGZVNBB-UHFFFAOYSA-N
XLogP3.05
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.05
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

N-(2-cyclopentylethyl)-2-methyl-5-nitroaniline
CID 63535583
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline
CID 114516123
3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyridin-2-amine
CID 115886021
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515438
1-methyl-N-(2-methyl-5-nitrophenyl)piperidin-3-amine
CID 62590133
(3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 99970167
2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 63227359
actinium;2-(2-methyl-5-nitroanilino)ethylazanide
CID 21364796
N-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 120718273
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline
CID 107389634
4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide
CID 99586238

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline?
The IUPAC name of 2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline (CID 114516044) is 2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline.
What is the SMILES notation for 2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline?
The canonical SMILES for 2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline is Cc1ccc([N+](=O)[O-])cc1NCCC1CCN(C)CC1.
What is the InChIKey of 2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline?
The InChIKey is WCGGGMOCGZVNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12-3-4-14(18(19)20)11-15(12)16-8-5-13-6-9-17(2)10-7-13/h3-4,11,13,16H,5-10H2,1-2H3.
What are the key properties of 2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline?
2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline has a molecular weight of 277.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline is sourced from PubChem (CID 114516044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).