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

C14H21N3O2 — CID 80767175

IUPACN-ethyl-3-(2-methylpiperidin-1-yl)-2-nitroaniline
SMILESCCNc1cccc(N2CCCCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-3-15-12-8-6-9-13(14(12)17(18)19)16-10-5-4-7-11(16)2/h6,8-9,11,15H,3-5,7,10H2,1-2H3
InChIKeyIBFWOOKKVIEUML-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.41
Rot. Bonds4

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

N-ethyl-3-(2-methylpiperidin-1-yl)-2-nitroaniline (PubChem CID 80767175) 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)-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-3-(2-methylpiperidin-1-yl)-2-nitroaniline
PubChem CID80767175
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-ethyl-3-(2-methylpiperidin-1-yl)-2-nitroaniline
SMILESCCNc1cccc(N2CCCCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-3-15-12-8-6-9-13(14(12)17(18)19)16-10-5-4-7-11(16)2/h6,8-9,11,15H,3-5,7,10H2,1-2H3
InChIKeyIBFWOOKKVIEUML-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

N-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline
CID 114597876
1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol
CID 106674514
3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline
CID 80798609
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline
CID 80854448
3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 80822303
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline
CID 82751240
N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline
CID 80766851
3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80825696
3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80751437
3-bromo-N-ethyl-2-nitroaniline
CID 119085708

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-methylpiperidin-1-yl)-2-nitroaniline?
The IUPAC name of N-ethyl-3-(2-methylpiperidin-1-yl)-2-nitroaniline (CID 80767175) is N-ethyl-3-(2-methylpiperidin-1-yl)-2-nitroaniline.
What is the SMILES notation for N-ethyl-3-(2-methylpiperidin-1-yl)-2-nitroaniline?
The canonical SMILES for N-ethyl-3-(2-methylpiperidin-1-yl)-2-nitroaniline is CCNc1cccc(N2CCCCC2C)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-3-(2-methylpiperidin-1-yl)-2-nitroaniline?
The InChIKey is IBFWOOKKVIEUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-15-12-8-6-9-13(14(12)17(18)19)16-10-5-4-7-11(16)2/h6,8-9,11,15H,3-5,7,10H2,1-2H3.
What are the key properties of N-ethyl-3-(2-methylpiperidin-1-yl)-2-nitroaniline?
N-ethyl-3-(2-methylpiperidin-1-yl)-2-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)-2-nitroaniline is sourced from PubChem (CID 80767175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).