1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine

C14H19BrN2O2 — CID 103576942

IUPAC1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine
SMILESCC1CN(Cc2cc3c(cc2Br)OCCO3)CC1N
InChIInChI=1S/C14H19BrN2O2/c1-9-6-17(8-12(9)16)7-10-4-13-14(5-11(10)15)19-3-2-18-13/h4-5,9,12H,2-3,6-8,16H2,1H3
InChIKeyZHEWLWAWMNQXOO-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.00
Rot. Bonds2

About 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine (PubChem CID 103576942) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine
PubChem CID103576942
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine
SMILESCC1CN(Cc2cc3c(cc2Br)OCCO3)CC1N
InChIInChI=1S/C14H19BrN2O2/c1-9-6-17(8-12(9)16)7-10-4-13-14(5-11(10)15)19-3-2-18-13/h4-5,9,12H,2-3,6-8,16H2,1H3
InChIKeyZHEWLWAWMNQXOO-UHFFFAOYSA-N
XLogP2.00
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol
CID 114681498
1-[(2-bromophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103575185
1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine
CID 103575187
1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81450189
(3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide
CID 94162915
4-methyl-1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120909872
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine
CID 103576615
6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682499
1-[(3-bromo-2-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine
CID 120909295
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908936
1-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylpyrrolidin-3-amine
CID 103575263
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927627

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine?
The IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine (CID 103576942) is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine?
The canonical SMILES for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine is CC1CN(Cc2cc3c(cc2Br)OCCO3)CC1N.
What is the InChIKey of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine?
The InChIKey is ZHEWLWAWMNQXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-9-6-17(8-12(9)16)7-10-4-13-14(5-11(10)15)19-3-2-18-13/h4-5,9,12H,2-3,6-8,16H2,1H3.
What are the key properties of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine?
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine has a molecular weight of 327.22 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine is sourced from PubChem (CID 103576942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).