[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone

C18H24N2O3 — CID 120805419

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
SMILESCC1(CN)CCN(C(=O)C2CC2c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H24N2O3/c1-18(10-19)4-5-20(11-18)17(21)14-9-13(14)12-2-3-15-16(8-12)23-7-6-22-15/h2-3,8,13-14H,4-7,9-11,19H2,1H3
InChIKeyXPTKFGGWFYHTNM-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.76
Rot. Bonds3

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone (PubChem CID 120805419) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
PubChem CID120805419
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
SMILESCC1(CN)CCN(C(=O)C2CC2c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H24N2O3/c1-18(10-19)4-5-20(11-18)17(21)14-9-13(14)12-2-3-15-16(8-12)23-7-6-22-15/h2-3,8,13-14H,4-7,9-11,19H2,1H3
InChIKeyXPTKFGGWFYHTNM-UHFFFAOYSA-N
XLogP1.76
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(3,4-dichlorophenyl)cyclopropyl]methanone
CID 120806325
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(3-chlorophenyl)cyclopropyl]methanone
CID 120806411
1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129467345
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone
CID 119403427
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 120806812
[4-(1-aminoethyl)piperidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 119520451
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 120810267
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166419
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone
CID 120803863
(2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125134182

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone (CID 120805419) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone is CC1(CN)CCN(C(=O)C2CC2c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone?
The InChIKey is XPTKFGGWFYHTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(10-19)4-5-20(11-18)17(21)14-9-13(14)12-2-3-15-16(8-12)23-7-6-22-15/h2-3,8,13-14H,4-7,9-11,19H2,1H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone has a molecular weight of 316.40 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone is sourced from PubChem (CID 120805419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).