N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline

C14H21N3O2 — CID 80766851

IUPACN-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline
SMILESCCNc1cc(N2CCCCC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O2/c1-3-15-12-8-13(10-14(9-12)17(18)19)16-7-5-4-6-11(16)2/h8-11,15H,3-7H2,1-2H3
InChIKeyVMIDUHDICMTPTF-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.41
Rot. Bonds4

About N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline

N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline (PubChem CID 80766851) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline.

Molecular Properties

Compound NameN-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline
PubChem CID80766851
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline
SMILESCCNc1cc(N2CCCCC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O2/c1-3-15-12-8-13(10-14(9-12)17(18)19)16-7-5-4-6-11(16)2/h8-11,15H,3-7H2,1-2H3
InChIKeyVMIDUHDICMTPTF-UHFFFAOYSA-N
XLogP3.41
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.41
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

3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline
CID 80791595
N-ethyl-3-nitro-5-(2-propylpiperidin-1-yl)aniline
CID 83045065
N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline
CID 80790491
1-[3-(ethylamino)-5-nitrophenyl]piperidin-4-ol
CID 80763699
1-[3-(ethylamino)-5-nitrophenyl]piperidine-4-carboxamide
CID 80729334
N-ethyl-3-(4-ethyl-3-methylpiperazin-1-yl)-5-nitroaniline
CID 80817019
8-[3-(ethylamino)-5-nitrophenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 80818737
3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80783944
4-[3-(ethylamino)-5-nitrophenyl]morpholine-3-carboxamide
CID 83099245
1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine
CID 80785577
1-(2-bromo-6-ethyl-4-nitrophenyl)-2-methylpiperidine
CID 91681102
4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one
CID 102887864

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline?
The IUPAC name of N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline (CID 80766851) is N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline.
What is the SMILES notation for N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline?
The canonical SMILES for N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline is CCNc1cc(N2CCCCC2C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline?
The InChIKey is VMIDUHDICMTPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-15-12-8-13(10-14(9-12)17(18)19)16-7-5-4-6-11(16)2/h8-11,15H,3-7H2,1-2H3.
What are the key properties of N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline?
N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline has a molecular weight of 263.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline is sourced from PubChem (CID 80766851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).