1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone

C13H18N2O2 — CID 62069426

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
SMILESNCC1CCN(C(=O)COc2ccccc2)C1
InChIInChI=1S/C13H18N2O2/c14-8-11-6-7-15(9-11)13(16)10-17-12-4-2-1-3-5-12/h1-5,11H,6-10,14H2
InChIKeyNOZCSXXROWWRPP-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.87
Rot. Bonds4

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone (PubChem CID 62069426) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
PubChem CID62069426
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
SMILESNCC1CCN(C(=O)COc2ccccc2)C1
InChIInChI=1S/C13H18N2O2/c14-8-11-6-7-15(9-11)13(16)10-17-12-4-2-1-3-5-12/h1-5,11H,6-10,14H2
InChIKeyNOZCSXXROWWRPP-UHFFFAOYSA-N
XLogP0.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride
CID 119483479
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 124611230
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone;hydrochloride
CID 119483775
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 119483421
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119485990
1-(3-aminopiperidin-1-yl)-2-phenoxyethanone;hydrochloride
CID 119377679
2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119486393
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 124611644
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-benzylphenoxy)ethanone
CID 124611231
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124611313
1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone
CID 80661274

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone (CID 62069426) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone is NCC1CCN(C(=O)COc2ccccc2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone?
The InChIKey is NOZCSXXROWWRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c14-8-11-6-7-15(9-11)13(16)10-17-12-4-2-1-3-5-12/h1-5,11H,6-10,14H2.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone has a molecular weight of 234.30 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 62069426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).