4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride

C16H23ClN2O3 — CID 119314985

IUPAC4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCl.NCCCC(=O)N1CCCC1c1cccc2c1OCCO2
InChIInChI=1S/C16H22N2O3.ClH/c17-8-2-7-15(19)18-9-3-5-13(18)12-4-1-6-14-16(12)21-11-10-20-14;/h1,4,6,13H,2-3,5,7-11,17H2;1H
InChIKeyZJXXJUZWSSKFPC-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.28
Rot. Bonds4

About 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride

4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119314985) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride
PubChem CID119314985
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCl.NCCCC(=O)N1CCCC1c1cccc2c1OCCO2
InChIInChI=1S/C16H22N2O3.ClH/c17-8-2-7-15(19)18-9-3-5-13(18)12-4-1-6-14-16(12)21-11-10-20-14;/h1,4,6,13H,2-3,5,7-11,17H2;1H
InChIKeyZJXXJUZWSSKFPC-UHFFFAOYSA-N
XLogP2.28
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride (CID 119314985) is 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride is Cl.NCCCC(=O)N1CCCC1c1cccc2c1OCCO2.
What is the InChIKey of 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is ZJXXJUZWSSKFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c17-8-2-7-15(19)18-9-3-5-13(18)12-4-1-6-14-16(12)21-11-10-20-14;/h1,4,6,13H,2-3,5,7-11,17H2;1H.
What are the key properties of 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119314985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).