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

C16H20N2O2 — CID 124611196

IUPAC[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone
SMILESCc1cc2cc(C(=O)N3CC[C@@H](CN)C3)oc2cc1C
InChIInChI=1S/C16H20N2O2/c1-10-5-13-7-15(20-14(13)6-11(10)2)16(19)18-4-3-12(8-17)9-18/h5-7,12H,3-4,8-9,17H2,1-2H3/t12-/m0/s1
InChIKeyXSJLPRQFPBYGPX-LBPRGKRZSA-N
MW272.35 g/mol
LogP2.47
Rot. Bonds2

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

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone (PubChem CID 124611196) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone
PubChem CID124611196
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone
SMILESCc1cc2cc(C(=O)N3CC[C@@H](CN)C3)oc2cc1C
InChIInChI=1S/C16H20N2O2/c1-10-5-13-7-15(20-14(13)6-11(10)2)16(19)18-4-3-12(8-17)9-18/h5-7,12H,3-4,8-9,17H2,1-2H3/t12-/m0/s1
InChIKeyXSJLPRQFPBYGPX-LBPRGKRZSA-N
XLogP2.47
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5,6-dimethyl-1-benzofuran-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612576
(4-aminopiperidin-1-yl)-(5,6-dimethyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119373219
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzofuran-2-yl)methanone
CID 62063378
(5,6-dimethyl-1-benzofuran-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395183
(4-amino-3,3-dimethylpiperidin-1-yl)-(5,6-dimethyl-1-benzofuran-2-yl)methanone
CID 120814814
[2-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119631264
[(3R)-3-aminopyrrolidin-1-yl]-(5-ethyl-4-methylfuran-2-yl)methanone;hydrochloride
CID 119410829
1-benzofuran-2-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263992
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 55030892
(3-aminopyrrolidin-1-yl)-(1-benzofuran-2-yl)methanone;hydrochloride
CID 119482537
2-[[(2R)-4-(5,6-dimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 129476430
[3-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 119487178

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone (CID 124611196) is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone is Cc1cc2cc(C(=O)N3CC[C@@H](CN)C3)oc2cc1C.
What is the InChIKey of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone?
The InChIKey is XSJLPRQFPBYGPX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10-5-13-7-15(20-14(13)6-11(10)2)16(19)18-4-3-12(8-17)9-18/h5-7,12H,3-4,8-9,17H2,1-2H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone?
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone has a molecular weight of 272.35 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 124611196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).