2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methylpiperidin-1-yl)ethanamine

C16H23BrN2O2 — CID 43143952

IUPAC2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methylpiperidin-1-yl)ethanamine
SMILESCC1CCN(C(CN)c2cc(Br)c3c(c2)OCCO3)CC1
InChIInChI=1S/C16H23BrN2O2/c1-11-2-4-19(5-3-11)14(10-18)12-8-13(17)16-15(9-12)20-6-7-21-16/h8-9,11,14H,2-7,10,18H2,1H3
InChIKeyCOJTWTWTVKOLFY-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.95
Rot. Bonds3

About 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methylpiperidin-1-yl)ethanamine

2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methylpiperidin-1-yl)ethanamine (PubChem CID 43143952) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methylpiperidin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methylpiperidin-1-yl)ethanamine
PubChem CID43143952
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methylpiperidin-1-yl)ethanamine
SMILESCC1CCN(C(CN)c2cc(Br)c3c(c2)OCCO3)CC1
InChIInChI=1S/C16H23BrN2O2/c1-11-2-4-19(5-3-11)14(10-18)12-8-13(17)16-15(9-12)20-6-7-21-16/h8-9,11,14H,2-7,10,18H2,1H3
InChIKeyCOJTWTWTVKOLFY-UHFFFAOYSA-N
XLogP2.95
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromo-4-butoxy-5-methoxybenzyl)-N-[3-(4-morpholinyl)propyl]amine
CID 23723100
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CID 2962375
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-2-phenylethanamine hydrochloride
CID 2962427
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-1-butanamine hydrochloride
CID 2984782
N-(3-bromo-4-ethoxy-5-methoxybenzyl)cyclooctanamine hydrochloride
CID 2981492
2-[2-Bromo-4-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetonitrile;hydrochloride
CID 15944713
(4-Allyloxy-3-bromo-5-methoxy-benzyl)-(3-morpholin-4-yl-propyl)-amine
CID 24746788
4-[[3-Bromo-5-(2-methoxyethoxy)phenyl]methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine
CID 145968791
N-[4-(benzyloxy)-3-bromo-5-methoxybenzyl]-N-(1-phenylethyl)amine
CID 2951360
N-{3-bromo-4-[(4-fluorobenzyl)oxy]-5-methoxybenzyl}-N-(1-phenylethyl)amine
CID 2951532
(2S,3R,11bS)-2-[[(1R)-5-bromo-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrochloride
CID 44523177
(2S,3R,11bS)-2-[[(1R)-5-bromo-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 44523178

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methylpiperidin-1-yl)ethanamine?
The IUPAC name of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methylpiperidin-1-yl)ethanamine (CID 43143952) is 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methylpiperidin-1-yl)ethanamine.
What is the SMILES notation for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methylpiperidin-1-yl)ethanamine?
The canonical SMILES for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methylpiperidin-1-yl)ethanamine is CC1CCN(C(CN)c2cc(Br)c3c(c2)OCCO3)CC1.
What is the InChIKey of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methylpiperidin-1-yl)ethanamine?
The InChIKey is COJTWTWTVKOLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-11-2-4-19(5-3-11)14(10-18)12-8-13(17)16-15(9-12)20-6-7-21-16/h8-9,11,14H,2-7,10,18H2,1H3.
What are the key properties of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methylpiperidin-1-yl)ethanamine?
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methylpiperidin-1-yl)ethanamine has a molecular weight of 355.28 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methylpiperidin-1-yl)ethanamine is sourced from PubChem (CID 43143952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).