3-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]aniline

C13H20N2O — CID 18335035

IUPAC3-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]aniline
SMILESCN1CCC[C@H]1COCc1cccc(N)c1
InChIInChI=1S/C13H20N2O/c1-15-7-3-6-13(15)10-16-9-11-4-2-5-12(14)8-11/h2,4-5,8,13H,3,6-7,9-10,14H2,1H3/t13-/m0/s1
InChIKeyXAMNMUCPHTVNDF-ZDUSSCGKSA-N
MW220.32 g/mol
LogP1.88
Rot. Bonds4

About 3-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]aniline

3-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]aniline (PubChem CID 18335035) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]aniline.

Molecular Properties

Compound Name3-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]aniline
PubChem CID18335035
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]aniline
SMILESCN1CCC[C@H]1COCc1cccc(N)c1
InChIInChI=1S/C13H20N2O/c1-15-7-3-6-13(15)10-16-9-11-4-2-5-12(14)8-11/h2,4-5,8,13H,3,6-7,9-10,14H2,1H3/t13-/m0/s1
InChIKeyXAMNMUCPHTVNDF-ZDUSSCGKSA-N
XLogP1.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]aniline
CID 79304453
(2R)-2-[(4-methoxyphenyl)methoxymethyl]-1-methylpyrrolidine
CID 143472093
2-(1-methylpiperidin-2-yl)ethyl 2-(3-aminophenyl)acetate
CID 107913384
3-(2-pyrrolidin-1-ylethoxymethyl)aniline
CID 57136741
[3-[(1-methylpiperidin-2-yl)methoxy]phenyl]methanamine
CID 102814695
3-[2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethoxy]aniline
CID 79304456
3-[2-(1-methylpyrrolidin-2-yl)ethyl]phenol
CID 84673587
[1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol
CID 61407137
(2R)-2-[(3-fluorophenoxy)methyl]-1-methylpyrrolidine
CID 22857692
2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]ethanamine
CID 54091404
ethane;2-(ethoxymethyl)-1-methylpyrrolidine
CID 169145954
[(2R)-1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
CID 70142040

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]aniline?
The IUPAC name of 3-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]aniline (CID 18335035) is 3-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]aniline.
What is the SMILES notation for 3-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]aniline?
The canonical SMILES for 3-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]aniline is CN1CCC[C@H]1COCc1cccc(N)c1.
What is the InChIKey of 3-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]aniline?
The InChIKey is XAMNMUCPHTVNDF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20N2O/c1-15-7-3-6-13(15)10-16-9-11-4-2-5-12(14)8-11/h2,4-5,8,13H,3,6-7,9-10,14H2,1H3/t13-/m0/s1.
What are the key properties of 3-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]aniline?
3-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]aniline has a molecular weight of 220.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]aniline is sourced from PubChem (CID 18335035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).