N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine

C14H21N3O3 — CID 80724323

IUPACN-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine
SMILESCCOc1cc(NC2CCCN(C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-3-20-14-8-12(7-13(9-14)17(18)19)15-11-5-4-6-16(2)10-11/h7-9,11,15H,3-6,10H2,1-2H3
InChIKeyZHCNZEMCJJJJMD-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.50
Rot. Bonds5

About N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine

N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine (PubChem CID 80724323) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine.

Molecular Properties

Compound NameN-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine
PubChem CID80724323
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine
SMILESCCOc1cc(NC2CCCN(C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-3-20-14-8-12(7-13(9-14)17(18)19)15-11-5-4-6-16(2)10-11/h7-9,11,15H,3-6,10H2,1-2H3
InChIKeyZHCNZEMCJJJJMD-UHFFFAOYSA-N
XLogP2.50
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
CID 80732628
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511
N-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 80724445
N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline
CID 80744511
N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
CID 80733139
3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 80731706
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80725241
3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione
CID 80732041
N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline
CID 81041643
1-methyl-N-(4-methyl-3-nitrophenyl)piperidin-3-amine
CID 62912816

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine?
The IUPAC name of N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine (CID 80724323) is N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine.
What is the SMILES notation for N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine?
The canonical SMILES for N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine is CCOc1cc(NC2CCCN(C)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine?
The InChIKey is ZHCNZEMCJJJJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-20-14-8-12(7-13(9-14)17(18)19)15-11-5-4-6-16(2)10-11/h7-9,11,15H,3-6,10H2,1-2H3.
What are the key properties of N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine?
N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine has a molecular weight of 279.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine is sourced from PubChem (CID 80724323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).