(5,6-dimethyl-1-benzofuran-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C17H22N2O2 — CID 124612576

IUPAC(5,6-dimethyl-1-benzofuran-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@H]1CCN(C(=O)c2cc3cc(C)c(C)cc3o2)C1
InChIInChI=1S/C17H22N2O2/c1-11-6-14-8-16(21-15(14)7-12(11)2)17(20)19-5-4-13(10-19)9-18-3/h6-8,13,18H,4-5,9-10H2,1-3H3/t13-/m1/s1
InChIKeyABNSWEKOCWWNTF-CYBMUJFWSA-N
MW286.38 g/mol
LogP2.73
Rot. Bonds3

About (5,6-dimethyl-1-benzofuran-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

(5,6-dimethyl-1-benzofuran-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 124612576) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (5,6-dimethyl-1-benzofuran-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5,6-dimethyl-1-benzofuran-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID124612576
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(5,6-dimethyl-1-benzofuran-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@H]1CCN(C(=O)c2cc3cc(C)c(C)cc3o2)C1
InChIInChI=1S/C17H22N2O2/c1-11-6-14-8-16(21-15(14)7-12(11)2)17(20)19-5-4-13(10-19)9-18-3/h6-8,13,18H,4-5,9-10H2,1-3H3/t13-/m1/s1
InChIKeyABNSWEKOCWWNTF-CYBMUJFWSA-N
XLogP2.73
TPSA45.48 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 ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5,6-dimethyl-1-benzofuran-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395183
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone
CID 124611196
1-benzofuran-2-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263992
(4-aminopiperidin-1-yl)-(5,6-dimethyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119373219
1-benzofuran-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248546
(4-amino-3,3-dimethylpiperidin-1-yl)-(5,6-dimethyl-1-benzofuran-2-yl)methanone
CID 120814814
(2,4-dimethylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119540525
2-[[(2R)-4-(5,6-dimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 129476430
(2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 103297718
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzofuran-2-yl)methanone
CID 62063378
[(3R)-3-aminopyrrolidin-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride
CID 119410829
(3-aminopyrrolidin-1-yl)-(1-benzofuran-2-yl)methanone;hydrochloride
CID 119482537

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1-benzofuran-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5,6-dimethyl-1-benzofuran-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 124612576) is (5,6-dimethyl-1-benzofuran-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5,6-dimethyl-1-benzofuran-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5,6-dimethyl-1-benzofuran-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNC[C@H]1CCN(C(=O)c2cc3cc(C)c(C)cc3o2)C1.
What is the InChIKey of (5,6-dimethyl-1-benzofuran-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ABNSWEKOCWWNTF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-6-14-8-16(21-15(14)7-12(11)2)17(20)19-5-4-13(10-19)9-18-3/h6-8,13,18H,4-5,9-10H2,1-3H3/t13-/m1/s1.
What are the key properties of (5,6-dimethyl-1-benzofuran-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(5,6-dimethyl-1-benzofuran-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 286.38 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1-benzofuran-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124612576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).