2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride

C16H23ClN2O3 — CID 120810034

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
SMILESCc1c(C(=O)N2CCC(C)(CN)C2)oc2c1C(=O)CCC2.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-10-13-11(19)4-3-5-12(13)21-14(10)15(20)18-7-6-16(2,8-17)9-18;/h3-9,17H2,1-2H3;1H
InChIKeyWZYHTEAKMOSRAQ-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.34
Rot. Bonds2

About 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride

2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride (PubChem CID 120810034) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
PubChem CID120810034
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
SMILESCc1c(C(=O)N2CCC(C)(CN)C2)oc2c1C(=O)CCC2.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-10-13-11(19)4-3-5-12(13)21-14(10)15(20)18-7-6-16(2,8-17)9-18;/h3-9,17H2,1-2H3;1H
InChIKeyWZYHTEAKMOSRAQ-UHFFFAOYSA-N
XLogP2.34
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride with MolForge

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Related Compounds

2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 154750123
2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
CID 119411169
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 120809881
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-3-methylfuran-2-yl)methanone
CID 120810041
2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 138994939
ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate
CID 51087398
3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
CID 120997750
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-1H-pyrrol-3-yl)methanone;hydrochloride
CID 120806462
2-[2-(1-aminoethyl)piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 119435995
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 120807481
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride
CID 120806262

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride (CID 120810034) is 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride is Cc1c(C(=O)N2CCC(C)(CN)C2)oc2c1C(=O)CCC2.Cl.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride?
The InChIKey is WZYHTEAKMOSRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-10-13-11(19)4-3-5-12(13)21-14(10)15(20)18-7-6-16(2,8-17)9-18;/h3-9,17H2,1-2H3;1H.
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride?
2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride is sourced from PubChem (CID 120810034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).