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

C16H23BrN2O2 — CID 43143953

IUPAC2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpiperidin-1-yl)ethanamine
SMILESCC1CCCCN1C(CN)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C16H23BrN2O2/c1-11-4-2-3-5-19(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
InChIKeyVRJRZZACQARJSE-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.09
Rot. Bonds3

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

2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpiperidin-1-yl)ethanamine (PubChem CID 43143953) 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-(2-methylpiperidin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpiperidin-1-yl)ethanamine
PubChem CID43143953
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpiperidin-1-yl)ethanamine
SMILESCC1CCCCN1C(CN)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C16H23BrN2O2/c1-11-4-2-3-5-19(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
InChIKeyVRJRZZACQARJSE-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3-bromanyl-4,5-dimethoxy-phenyl)methyl]-7-methoxy-3,4-dihydro-1~{H}-isoquinolin-6-yl] sulfamate
CID 122191576
N-(3-bromo-4-butoxy-5-methoxybenzyl)-N-[3-(4-morpholinyl)propyl]amine
CID 23723100
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-2-methyl-1-propanamine hydrochloride
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
2-{[4-(Benzyloxy)-3-bromo-5-ethoxybenzyl]amino}ethanol hydrochloride
CID 2950866
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
2-{[4-(Benzyloxy)-3-bromo-5-methoxybenzyl]amino}ethanol hydrochloride
CID 2980290

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpiperidin-1-yl)ethanamine?
The IUPAC name of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpiperidin-1-yl)ethanamine (CID 43143953) is 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpiperidin-1-yl)ethanamine.
What is the SMILES notation for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpiperidin-1-yl)ethanamine?
The canonical SMILES for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpiperidin-1-yl)ethanamine is CC1CCCCN1C(CN)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpiperidin-1-yl)ethanamine?
The InChIKey is VRJRZZACQARJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-11-4-2-3-5-19(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-(2-methylpiperidin-1-yl)ethanamine?
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpiperidin-1-yl)ethanamine has a molecular weight of 355.28 g/mol, XLogP of 3.09, 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-(2-methylpiperidin-1-yl)ethanamine is sourced from PubChem (CID 43143953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).