4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline

C13H19N3O3 — CID 82096092

IUPAC4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESCOc1ccc(NCCN2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-19-13-5-4-11(10-12(13)16(17)18)14-6-9-15-7-2-3-8-15/h4-5,10,14H,2-3,6-9H2,1H3
InChIKeyBZOMGUCLUWLZGS-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.11
Rot. Bonds6

About 4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline

4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline (PubChem CID 82096092) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
PubChem CID82096092
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESCOc1ccc(NCCN2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-19-13-5-4-11(10-12(13)16(17)18)14-6-9-15-7-2-3-8-15/h4-5,10,14H,2-3,6-9H2,1H3
InChIKeyBZOMGUCLUWLZGS-UHFFFAOYSA-N
XLogP2.11
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
CID 63672136
N-[2-(azepan-1-yl)ethyl]-4-methyl-3-nitroaniline
CID 62910380
3-chloro-4-methoxy-N-(2-piperidin-1-ylethyl)aniline
CID 54806952
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945
4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline
CID 113385251
4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
CID 106326087
3-ethoxy-N-(2-morpholin-4-ylethyl)-4-nitroaniline
CID 63671087
4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 22048125
5-(4-methoxy-3-nitroanilino)pentanoic acid
CID 113385266
3,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093802
4-methoxy-N-methyl-3-nitroaniline
CID 4183507
N-[(3-chloro-2-fluorophenyl)methyl]-4-methoxy-3-nitroaniline
CID 114487681

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline?
The IUPAC name of 4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline (CID 82096092) is 4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline.
What is the SMILES notation for 4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline?
The canonical SMILES for 4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline is COc1ccc(NCCN2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline?
The InChIKey is BZOMGUCLUWLZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-19-13-5-4-11(10-12(13)16(17)18)14-6-9-15-7-2-3-8-15/h4-5,10,14H,2-3,6-9H2,1H3.
What are the key properties of 4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline?
4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline has a molecular weight of 265.31 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline is sourced from PubChem (CID 82096092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).