2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride

C15H21ClN2O3 — CID 119486393

IUPAC2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCC(=O)c1cccc(OCC(=O)N2CCC(CN)C2)c1.Cl
InChIInChI=1S/C15H20N2O3.ClH/c1-11(18)13-3-2-4-14(7-13)20-10-15(19)17-6-5-12(8-16)9-17;/h2-4,7,12H,5-6,8-10,16H2,1H3;1H
InChIKeyKIDGCHMJIBMSAC-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.50
Rot. Bonds5

About 2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride

2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride (PubChem CID 119486393) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
PubChem CID119486393
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCC(=O)c1cccc(OCC(=O)N2CCC(CN)C2)c1.Cl
InChIInChI=1S/C15H20N2O3.ClH/c1-11(18)13-3-2-4-14(7-13)20-10-15(19)17-6-5-12(8-16)9-17;/h2-4,7,12H,5-6,8-10,16H2,1H3;1H
InChIKeyKIDGCHMJIBMSAC-UHFFFAOYSA-N
XLogP1.50
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetylphenoxy)-1-(4-aminopiperidin-1-yl)ethanone
CID 119376034
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone;hydrochloride
CID 119483775
2-(3-acetylphenoxy)-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone
CID 120815322
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119485990
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 119483421
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
2-(3-acetylphenoxy)-1-morpholin-4-ylethanone
CID 685737
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 124611230
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone
CID 119484172
4-(4-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119483805
[3-(aminomethyl)pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 62918972

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride (CID 119486393) is 2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride is CC(=O)c1cccc(OCC(=O)N2CCC(CN)C2)c1.Cl.
What is the InChIKey of 2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The InChIKey is KIDGCHMJIBMSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3.ClH/c1-11(18)13-3-2-4-14(7-13)20-10-15(19)17-6-5-12(8-16)9-17;/h2-4,7,12H,5-6,8-10,16H2,1H3;1H.
What are the key properties of 2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride?
2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride has a molecular weight of 312.80 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119486393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).