2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine

C18H27F2N3O — CID 171633035

IUPAC2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine
SMILESCCN1CCC(c2ccc(F)cc2F)C1.NCC1CCCN1C=O
InChIInChI=1S/C12H15F2N.C6H12N2O/c1-2-15-6-5-9(8-15)11-4-3-10(13)7-12(11)14;7-4-6-2-1-3-8(6)5-9/h3-4,7,9H,2,5-6,8H2,1H3;5-6H,1-4,7H2
InChIKeyJISDIJPEOWMMAW-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.34
Rot. Bonds4

About 2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine

2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine (PubChem CID 171633035) has the molecular formula C18H27F2N3O and a molecular weight of 339.43 g/mol. Its IUPAC name is 2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine.

Molecular Properties

Compound Name2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine
PubChem CID171633035
Molecular FormulaC18H27F2N3O
Molecular Weight339.43 g/mol
Exact Mass339.21
IUPAC Name2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine
SMILESCCN1CCC(c2ccc(F)cc2F)C1.NCC1CCCN1C=O
InChIInChI=1S/C12H15F2N.C6H12N2O/c1-2-15-6-5-9(8-15)11-4-3-10(13)7-12(11)14;7-4-6-2-1-3-8(6)5-9/h3-4,7,9H,2,5-6,8H2,1H3;5-6H,1-4,7H2
InChIKeyJISDIJPEOWMMAW-UHFFFAOYSA-N
XLogP2.34
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine
CID 142165697
1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid
CID 143435697
3-(3-ethoxy-2-fluorophenyl)-1-ethylpiperidine
CID 165495437
4-(2,4-difluorophenyl)-1-propan-2-ylpiperidine
CID 59361746
1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane
CID 143435632
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[(1S,2R)-2-(2,5-difluorophenyl)cyclopropyl]methanone
CID 125147004
N-tert-butyl-4-cyclohexyl-1-formylpiperidine-4-carboxamide;(3R)-3-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine;molecular hydrogen
CID 142165696
(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide
CID 142165833
2-(2,5-difluorophenyl)azepane-1-carbaldehyde
CID 176681918
2-(2,4-difluorophenyl)pyrrolidin-1-amine
CID 83531554
3-[3-(2,4-difluorophenyl)piperidin-1-yl]-1,2,4-oxadiazole
CID 142693794
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzamide
CID 47007650

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine?
The IUPAC name of 2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine (CID 171633035) is 2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine.
What is the SMILES notation for 2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine?
The canonical SMILES for 2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine is CCN1CCC(c2ccc(F)cc2F)C1.NCC1CCCN1C=O.
What is the InChIKey of 2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine?
The InChIKey is JISDIJPEOWMMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N.C6H12N2O/c1-2-15-6-5-9(8-15)11-4-3-10(13)7-12(11)14;7-4-6-2-1-3-8(6)5-9/h3-4,7,9H,2,5-6,8H2,1H3;5-6H,1-4,7H2.
What are the key properties of 2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine?
2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine has a molecular weight of 339.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine is sourced from PubChem (CID 171633035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).