2-(methoxymethyl)-1-(3-nitrophenyl)pyrrolidine;3-[2-(methoxymethyl)pyrrolidin-1-yl]aniline

C24H34N4O4 — CID 158767207

IUPAC2-(methoxymethyl)-1-(3-nitrophenyl)pyrrolidine;3-[2-(methoxymethyl)pyrrolidin-1-yl]aniline
SMILESCOCC1CCCN1c1cccc(N)c1.COCC1CCCN1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3.C12H18N2O/c1-17-9-12-6-3-7-13(12)10-4-2-5-11(8-10)14(15)16;1-15-9-12-6-3-7-14(12)11-5-2-4-10(13)8-11/h2,4-5,8,12H,3,6-7,9H2,1H3;2,4-5,8,12H,3,6-7,9,13H2,1H3
InChIKeyIPKGWRRZAAMBMV-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.09
Rot. Bonds7

About 2-(methoxymethyl)-1-(3-nitrophenyl)pyrrolidine;3-[2-(methoxymethyl)pyrrolidin-1-yl]aniline

2-(methoxymethyl)-1-(3-nitrophenyl)pyrrolidine;3-[2-(methoxymethyl)pyrrolidin-1-yl]aniline (PubChem CID 158767207) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-(methoxymethyl)-1-(3-nitrophenyl)pyrrolidine;3-[2-(methoxymethyl)pyrrolidin-1-yl]aniline.

Molecular Properties

Compound Name2-(methoxymethyl)-1-(3-nitrophenyl)pyrrolidine;3-[2-(methoxymethyl)pyrrolidin-1-yl]aniline
PubChem CID158767207
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name2-(methoxymethyl)-1-(3-nitrophenyl)pyrrolidine;3-[2-(methoxymethyl)pyrrolidin-1-yl]aniline
SMILESCOCC1CCCN1c1cccc(N)c1.COCC1CCCN1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3.C12H18N2O/c1-17-9-12-6-3-7-13(12)10-4-2-5-11(8-10)14(15)16;1-15-9-12-6-3-7-14(12)11-5-2-4-10(13)8-11/h2,4-5,8,12H,3,6-7,9H2,1H3;2,4-5,8,12H,3,6-7,9,13H2,1H3
InChIKeyIPKGWRRZAAMBMV-UHFFFAOYSA-N
XLogP4.09
TPSA94.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

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CID 80776239
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cyclopropane;3-nitroaniline
CID 175468087
1-(2-chloro-6-nitrophenyl)-2-(methoxymethyl)piperidine
CID 163241518
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 146030168
N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine
CID 63249523
1-(3-nitrophenyl)piperidin-3-ol
CID 60981138
N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 59597620
1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine
CID 55215914
[1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol
CID 80743982

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-1-(3-nitrophenyl)pyrrolidine;3-[2-(methoxymethyl)pyrrolidin-1-yl]aniline?
The IUPAC name of 2-(methoxymethyl)-1-(3-nitrophenyl)pyrrolidine;3-[2-(methoxymethyl)pyrrolidin-1-yl]aniline (CID 158767207) is 2-(methoxymethyl)-1-(3-nitrophenyl)pyrrolidine;3-[2-(methoxymethyl)pyrrolidin-1-yl]aniline.
What is the SMILES notation for 2-(methoxymethyl)-1-(3-nitrophenyl)pyrrolidine;3-[2-(methoxymethyl)pyrrolidin-1-yl]aniline?
The canonical SMILES for 2-(methoxymethyl)-1-(3-nitrophenyl)pyrrolidine;3-[2-(methoxymethyl)pyrrolidin-1-yl]aniline is COCC1CCCN1c1cccc(N)c1.COCC1CCCN1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(methoxymethyl)-1-(3-nitrophenyl)pyrrolidine;3-[2-(methoxymethyl)pyrrolidin-1-yl]aniline?
The InChIKey is IPKGWRRZAAMBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.C12H18N2O/c1-17-9-12-6-3-7-13(12)10-4-2-5-11(8-10)14(15)16;1-15-9-12-6-3-7-14(12)11-5-2-4-10(13)8-11/h2,4-5,8,12H,3,6-7,9H2,1H3;2,4-5,8,12H,3,6-7,9,13H2,1H3.
What are the key properties of 2-(methoxymethyl)-1-(3-nitrophenyl)pyrrolidine;3-[2-(methoxymethyl)pyrrolidin-1-yl]aniline?
2-(methoxymethyl)-1-(3-nitrophenyl)pyrrolidine;3-[2-(methoxymethyl)pyrrolidin-1-yl]aniline has a molecular weight of 442.56 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-1-(3-nitrophenyl)pyrrolidine;3-[2-(methoxymethyl)pyrrolidin-1-yl]aniline is sourced from PubChem (CID 158767207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).