3-(2-pyrrolidin-1-ylethoxymethyl)aniline

C13H20N2O — CID 57136741

IUPAC3-(2-pyrrolidin-1-ylethoxymethyl)aniline
SMILESNc1cccc(COCCN2CCCC2)c1
InChIInChI=1S/C13H20N2O/c14-13-5-3-4-12(10-13)11-16-9-8-15-6-1-2-7-15/h3-5,10H,1-2,6-9,11,14H2
InChIKeyVAZLPPOXLROYDX-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.88
Rot. Bonds5

About 3-(2-pyrrolidin-1-ylethoxymethyl)aniline

3-(2-pyrrolidin-1-ylethoxymethyl)aniline (PubChem CID 57136741) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-(2-pyrrolidin-1-ylethoxymethyl)aniline.

Molecular Properties

Compound Name3-(2-pyrrolidin-1-ylethoxymethyl)aniline
PubChem CID57136741
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-(2-pyrrolidin-1-ylethoxymethyl)aniline
SMILESNc1cccc(COCCN2CCCC2)c1
InChIInChI=1S/C13H20N2O/c14-13-5-3-4-12(10-13)11-16-9-8-15-6-1-2-7-15/h3-5,10H,1-2,6-9,11,14H2
InChIKeyVAZLPPOXLROYDX-UHFFFAOYSA-N
XLogP1.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(azepan-1-yl)butyl]aniline
CID 94266670
N-[[3-(2-pyrrolidin-1-ylethoxymethyl)phenyl]methyl]propan-2-amine
CID 62460740
1-[2-[(4-benzylphenyl)methoxy]ethyl]pyrrolidine
CID 10732658
3-(azepan-1-ylmethyl)aniline
CID 6484183
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
1-[2-[[3-[1-[3-[2-(aziridin-1-yl)ethoxymethyl]phenyl]ethyl]phenyl]methoxy]ethyl]aziridine
CID 101370811
3-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]aniline
CID 18335035
3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline
CID 115341733
1-methyl-4-(2-phenylmethoxyethyl)piperazine
CID 13309119
2-(3-aminophenyl)-N-(2-piperidin-1-ylethyl)acetamide
CID 62500018
3-[[3-(1-amino-2-pyrrolidin-1-ylethyl)phenoxy]methyl]aniline
CID 123369109
3-[3-(4-propylpiperazin-1-yl)propyl]aniline
CID 115341726

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrrolidin-1-ylethoxymethyl)aniline?
The IUPAC name of 3-(2-pyrrolidin-1-ylethoxymethyl)aniline (CID 57136741) is 3-(2-pyrrolidin-1-ylethoxymethyl)aniline.
What is the SMILES notation for 3-(2-pyrrolidin-1-ylethoxymethyl)aniline?
The canonical SMILES for 3-(2-pyrrolidin-1-ylethoxymethyl)aniline is Nc1cccc(COCCN2CCCC2)c1.
What is the InChIKey of 3-(2-pyrrolidin-1-ylethoxymethyl)aniline?
The InChIKey is VAZLPPOXLROYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c14-13-5-3-4-12(10-13)11-16-9-8-15-6-1-2-7-15/h3-5,10H,1-2,6-9,11,14H2.
What are the key properties of 3-(2-pyrrolidin-1-ylethoxymethyl)aniline?
3-(2-pyrrolidin-1-ylethoxymethyl)aniline has a molecular weight of 220.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrrolidin-1-ylethoxymethyl)aniline is sourced from PubChem (CID 57136741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).