1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone

C17H22N2O2 — CID 124611754

IUPAC1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone
SMILESCc1ccc2c(CC(=O)N3CC[C@H](CN)C3)coc2c1C
InChIInChI=1S/C17H22N2O2/c1-11-3-4-15-14(10-21-17(15)12(11)2)7-16(20)19-6-5-13(8-18)9-19/h3-4,10,13H,5-9,18H2,1-2H3/t13-/m1/s1
InChIKeyWWIWMNDKXNEXRH-CYBMUJFWSA-N
MW286.38 g/mol
LogP2.40
Rot. Bonds3

About 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone

1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone (PubChem CID 124611754) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone
PubChem CID124611754
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone
SMILESCc1ccc2c(CC(=O)N3CC[C@H](CN)C3)coc2c1C
InChIInChI=1S/C17H22N2O2/c1-11-3-4-15-14(10-21-17(15)12(11)2)7-16(20)19-6-5-13(8-18)9-19/h3-4,10,13H,5-9,18H2,1-2H3/t13-/m1/s1
InChIKeyWWIWMNDKXNEXRH-CYBMUJFWSA-N
XLogP2.40
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119646903
1-(4-acetylpiperazin-1-yl)-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone
CID 27258718
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 124611637
2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 90493236
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7618024
2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 23804650
2-(6,7-dimethyl-1-benzofuran-3-yl)-1-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 56793979
1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 45433563
1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone
CID 110092810
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(4-hydroxycyclohexyl)acetamide
CID 78767344
(3S)-2-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40875290
1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
CID 119062576

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone (CID 124611754) is 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone is Cc1ccc2c(CC(=O)N3CC[C@H](CN)C3)coc2c1C.
What is the InChIKey of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone?
The InChIKey is WWIWMNDKXNEXRH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-3-4-15-14(10-21-17(15)12(11)2)7-16(20)19-6-5-13(8-18)9-19/h3-4,10,13H,5-9,18H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone?
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone has a molecular weight of 286.38 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 124611754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).