bis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide

C19H21BrN2O5 — CID 67035730

IUPACbis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide
SMILESBr.NCC1COc2cc(C(=O)c3ccc4c(c3)OCC(CN)O4)ccc2O1
InChIInChI=1S/C19H20N2O5.BrH/c20-7-13-9-23-17-5-11(1-3-15(17)25-13)19(22)12-2-4-16-18(6-12)24-10-14(8-21)26-16;/h1-6,13-14H,7-10,20-21H2;1H
InChIKeyDNJWFTZEWVIPMR-UHFFFAOYSA-N
MW437.29 g/mol
LogP1.69
Rot. Bonds4

About bis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide

bis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide (PubChem CID 67035730) has the molecular formula C19H21BrN2O5 and a molecular weight of 437.29 g/mol. Its IUPAC name is bis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide.

Molecular Properties

Compound Namebis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide
PubChem CID67035730
Molecular FormulaC19H21BrN2O5
Molecular Weight437.29 g/mol
Exact Mass436.06
IUPAC Namebis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide
SMILESBr.NCC1COc2cc(C(=O)c3ccc4c(c3)OCC(CN)O4)ccc2O1
InChIInChI=1S/C19H20N2O5.BrH/c20-7-13-9-23-17-5-11(1-3-15(17)25-13)19(22)12-2-4-16-18(6-12)24-10-14(8-21)26-16;/h1-6,13-14H,7-10,20-21H2;1H
InChIKeyDNJWFTZEWVIPMR-UHFFFAOYSA-N
XLogP1.69
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride
CID 18923890
(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 82527392
[(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
CID 67855456
[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 54112466
[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 54112467
[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane
CID 159919789
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
(6,7-dibromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 144516200
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone
CID 114819642
(6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 134174574

Frequently Asked Questions

What is the IUPAC name of bis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide?
The IUPAC name of bis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide (CID 67035730) is bis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide.
What is the SMILES notation for bis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide?
The canonical SMILES for bis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide is Br.NCC1COc2cc(C(=O)c3ccc4c(c3)OCC(CN)O4)ccc2O1.
What is the InChIKey of bis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide?
The InChIKey is DNJWFTZEWVIPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5.BrH/c20-7-13-9-23-17-5-11(1-3-15(17)25-13)19(22)12-2-4-16-18(6-12)24-10-14(8-21)26-16;/h1-6,13-14H,7-10,20-21H2;1H.
What are the key properties of bis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide?
bis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide has a molecular weight of 437.29 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide is sourced from PubChem (CID 67035730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).