2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one

C16H22N2O3 — CID 119631303

IUPAC2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(=O)c1cccc(OC(C)C(=O)N2CCCC2CN)c1
InChIInChI=1S/C16H22N2O3/c1-11(19)13-5-3-7-15(9-13)21-12(2)16(20)18-8-4-6-14(18)10-17/h3,5,7,9,12,14H,4,6,8,10,17H2,1-2H3
InChIKeyHVHPAMVONOCUPQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.61
Rot. Bonds5

About 2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one

2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 119631303) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID119631303
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(=O)c1cccc(OC(C)C(=O)N2CCCC2CN)c1
InChIInChI=1S/C16H22N2O3/c1-11(19)13-5-3-7-15(9-13)21-12(2)16(20)18-8-4-6-14(18)10-17/h3,5,7,9,12,14H,4,6,8,10,17H2,1-2H3
InChIKeyHVHPAMVONOCUPQ-UHFFFAOYSA-N
XLogP1.61
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetylphenoxy)-1-[2-(aminomethyl)piperidin-1-yl]propan-1-one
CID 119466539
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 119631520
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride
CID 119633619
(2R)-1-[2-(3-acetylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372078
1-[2-(aminomethyl)piperidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 119466741
2-(3-acetylphenoxy)-1-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]propan-1-one
CID 122151886
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-phenylphenoxy)propan-1-one
CID 119634509
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one
CID 119633499
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 55241766
2-(3-chlorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79030575
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 119466790
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119634499

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one (CID 119631303) is 2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one is CC(=O)c1cccc(OC(C)C(=O)N2CCCC2CN)c1.
What is the InChIKey of 2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is HVHPAMVONOCUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(19)13-5-3-7-15(9-13)21-12(2)16(20)18-8-4-6-14(18)10-17/h3,5,7,9,12,14H,4,6,8,10,17H2,1-2H3.
What are the key properties of 2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one?
2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 290.36 g/mol, XLogP of 1.61, 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-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 119631303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).