1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone

C17H26N2O2 — CID 122147702

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone
SMILESCCC(C)c1ccccc1OCC(=O)N1CCC(CN)C1
InChIInChI=1S/C17H26N2O2/c1-3-13(2)15-6-4-5-7-16(15)21-12-17(20)19-9-8-14(10-18)11-19/h4-7,13-14H,3,8-12,18H2,1-2H3
InChIKeyFZRNWNYTNGKZAN-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.39
Rot. Bonds6

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone (PubChem CID 122147702) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone
PubChem CID122147702
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone
SMILESCCC(C)c1ccccc1OCC(=O)N1CCC(CN)C1
InChIInChI=1S/C17H26N2O2/c1-3-13(2)15-6-4-5-7-16(15)21-12-17(20)19-9-8-14(10-18)11-19/h4-7,13-14H,3,8-12,18H2,1-2H3
InChIKeyFZRNWNYTNGKZAN-UHFFFAOYSA-N
XLogP2.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-aminopiperidin-1-yl]-2-[2-[(2S)-butan-2-yl]phenoxy]ethanone
CID 124628217
2-[(3R)-1-[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]pyrrolidin-3-yl]oxyacetamide
CID 95788402
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 124611644
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone
CID 119468678
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124611313
2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119579471
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-benzylphenoxy)ethanone
CID 124611231
2-(2-butan-2-ylphenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 154743326
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611762
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 124611774
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 119484445

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone (CID 122147702) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone is CCC(C)c1ccccc1OCC(=O)N1CCC(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone?
The InChIKey is FZRNWNYTNGKZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-13(2)15-6-4-5-7-16(15)21-12-17(20)19-9-8-14(10-18)11-19/h4-7,13-14H,3,8-12,18H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone has a molecular weight of 290.41 g/mol, XLogP of 2.39, 6 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-(2-butan-2-ylphenoxy)ethanone is sourced from PubChem (CID 122147702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).