3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one

C16H24N2O3 — CID 119700980

IUPAC3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCOc1ccc(C2CCCN2C(=O)CC(C)N)cc1OC
InChIInChI=1S/C16H24N2O3/c1-11(17)9-16(19)18-8-4-5-13(18)12-6-7-14(20-2)15(10-12)21-3/h6-7,10-11,13H,4-5,8-9,17H2,1-3H3
InChIKeyXJLMFXCNVFOMHS-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.10
Rot. Bonds5

About 3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one

3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 119700980) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
PubChem CID119700980
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCOc1ccc(C2CCCN2C(=O)CC(C)N)cc1OC
InChIInChI=1S/C16H24N2O3/c1-11(17)9-16(19)18-8-4-5-13(18)12-6-7-14(20-2)15(10-12)21-3/h6-7,10-11,13H,4-5,8-9,17H2,1-3H3
InChIKeyXJLMFXCNVFOMHS-UHFFFAOYSA-N
XLogP2.10
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[2-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119704820
[(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea
CID 32905990
3-amino-1-[2-(4-chlorophenyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119721633
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78841057
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 30146061
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46420243
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 119700970
2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78846443
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119700981
N-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 31060671

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one (CID 119700980) is 3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one is COc1ccc(C2CCCN2C(=O)CC(C)N)cc1OC.
What is the InChIKey of 3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is XJLMFXCNVFOMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(17)9-16(19)18-8-4-5-13(18)12-6-7-14(20-2)15(10-12)21-3/h6-7,10-11,13H,4-5,8-9,17H2,1-3H3.
What are the key properties of 3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 292.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 119700980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).