3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline

C14H21N3O3 — CID 104973218

IUPAC3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
SMILESCCOc1cccc(NCC[C@H]2CCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-2-20-13-7-3-6-12(14(13)17(18)19)16-10-8-11-5-4-9-15-11/h3,6-7,11,15-16H,2,4-5,8-10H2,1H3/t11-/m1/s1
InChIKeyVUSIUYIUSKVSDA-LLVKDONJSA-N
MW279.34 g/mol
LogP2.55
Rot. Bonds7

About 3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline

3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline (PubChem CID 104973218) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline.

Molecular Properties

Compound Name3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
PubChem CID104973218
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
SMILESCCOc1cccc(NCC[C@H]2CCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-2-20-13-7-3-6-12(14(13)17(18)19)16-10-8-11-5-4-9-15-11/h3,6-7,11,15-16H,2,4-5,8-10H2,1H3/t11-/m1/s1
InChIKeyVUSIUYIUSKVSDA-LLVKDONJSA-N
XLogP2.55
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
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

5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]quinolin-6-amine
CID 104972848
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
3-(2-cyclopropylethoxy)-2-nitro-N-propylaniline
CID 106207575
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]pyridin-2-amine
CID 104972861
3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline
CID 104695257
4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine
CID 104973311
8-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]quinolin-5-amine
CID 104973546
2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol
CID 133496156
2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 107260550
4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794371
N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline
CID 106012968
3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 104973578

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline?
The IUPAC name of 3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline (CID 104973218) is 3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline.
What is the SMILES notation for 3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline?
The canonical SMILES for 3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline is CCOc1cccc(NCC[C@H]2CCCN2)c1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline?
The InChIKey is VUSIUYIUSKVSDA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-20-13-7-3-6-12(14(13)17(18)19)16-10-8-11-5-4-9-15-11/h3,6-7,11,15-16H,2,4-5,8-10H2,1H3/t11-/m1/s1.
What are the key properties of 3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline?
3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline has a molecular weight of 279.34 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline is sourced from PubChem (CID 104973218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).