3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline

C14H21N3O2 — CID 80854448

IUPAC3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline
SMILESCCNc1cccc(N2CCC(C)(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-4-15-11-6-5-7-12(13(11)17(18)19)16-9-8-14(2,3)10-16/h5-7,15H,4,8-10H2,1-3H3
InChIKeyQUQLCTXXJQCGIO-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.26
Rot. Bonds4

About 3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline

3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline (PubChem CID 80854448) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline.

Molecular Properties

Compound Name3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline
PubChem CID80854448
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline
SMILESCCNc1cccc(N2CCC(C)(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-4-15-11-6-5-7-12(13(11)17(18)19)16-9-8-14(2,3)10-16/h5-7,15H,4,8-10H2,1-3H3
InChIKeyQUQLCTXXJQCGIO-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
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

1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol
CID 106674514
3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline
CID 80798609
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
[3-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]hydrazine
CID 80931283
N-ethyl-3-(2-methylpiperidin-1-yl)-2-nitroaniline
CID 80767175
3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 107396329
3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline
CID 80816918
[(3R)-3-methyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 100641457
N-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline
CID 114597876
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline?
The IUPAC name of 3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline (CID 80854448) is 3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline.
What is the SMILES notation for 3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline?
The canonical SMILES for 3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline is CCNc1cccc(N2CCC(C)(C)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline?
The InChIKey is QUQLCTXXJQCGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-4-15-11-6-5-7-12(13(11)17(18)19)16-9-8-14(2,3)10-16/h5-7,15H,4,8-10H2,1-3H3.
What are the key properties of 3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline?
3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline has a molecular weight of 263.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline is sourced from PubChem (CID 80854448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).