2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C14H20N2O3 — CID 107211770

IUPAC2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESNCc1ccccc1OCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C14H20N2O3/c15-8-11-4-1-2-6-13(11)19-10-14(18)16-7-3-5-12(16)9-17/h1-2,4,6,12,17H,3,5,7-10,15H2/t12-/m0/s1
InChIKeyHNPHMIJVOVQQGB-LBPRGKRZSA-N
MW264.32 g/mol
LogP0.51
Rot. Bonds5

About 2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 107211770) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID107211770
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESNCc1ccccc1OCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C14H20N2O3/c15-8-11-4-1-2-6-13(11)19-10-14(18)16-7-3-5-12(16)9-17/h1-2,4,6,12,17H,3,5,7-10,15H2/t12-/m0/s1
InChIKeyHNPHMIJVOVQQGB-LBPRGKRZSA-N
XLogP0.51
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(aminomethyl)phenoxy]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 107211766
2-[2-(aminomethyl)phenoxy]-1-(2-ethylpiperidin-1-yl)ethanone
CID 43266232
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-[2-(aminomethyl)phenoxy]ethanone
CID 65319049
1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 116636020
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 119631354
2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636221
2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634492
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124702251
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124700114
2-[2-(aminomethyl)phenoxy]-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103504976
3-(2-ethoxyphenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43421333
2-[2-(aminomethyl)phenoxy]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 30080646

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 107211770) is 2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is NCc1ccccc1OCC(=O)N1CCC[C@H]1CO.
What is the InChIKey of 2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is HNPHMIJVOVQQGB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c15-8-11-4-1-2-6-13(11)19-10-14(18)16-7-3-5-12(16)9-17/h1-2,4,6,12,17H,3,5,7-10,15H2/t12-/m0/s1.
What are the key properties of 2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 264.32 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 107211770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).