2-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)ethanamine

C15H21BrN2O2 — CID 43143852

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)ethanamine
SMILESCC1CCCN(C(CN)c2cc(Br)c3c(c2)OCO3)C1
InChIInChI=1S/C15H21BrN2O2/c1-10-3-2-4-18(8-10)13(7-17)11-5-12(16)15-14(6-11)19-9-20-15/h5-6,10,13H,2-4,7-9,17H2,1H3
InChIKeyGORMRWXSEHKDDW-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.91
Rot. Bonds3

About 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)ethanamine

2-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)ethanamine (PubChem CID 43143852) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)ethanamine
PubChem CID43143852
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)ethanamine
SMILESCC1CCCN(C(CN)c2cc(Br)c3c(c2)OCO3)C1
InChIInChI=1S/C15H21BrN2O2/c1-10-3-2-4-18(8-10)13(7-17)11-5-12(16)15-14(6-11)19-9-20-15/h5-6,10,13H,2-4,7-9,17H2,1H3
InChIKeyGORMRWXSEHKDDW-UHFFFAOYSA-N
XLogP2.91
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-bromobenzyl)piperazine
CID 1126291
(2-Benzo[1,3]dioxol-5-yl-ethyl)-(2-bromo-4,5-dimethoxy-benzyl)-amine
CID 2055052
Cambridge id 5267519
CID 1099033
2-Benzo[1,3]dioxol-5-yl-piperazine
CID 2771771
1-(1,3-benzodioxol-5-yl)-N-(3-bromo-4-methoxybenzyl)methanamine
CID 1119858
2-(1,3-benzodioxol-5-yl)-N-(3-bromobenzyl)ethanamine
CID 2053263
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine
CID 27657152
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 30610466
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 30612253
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine
CID 30612809
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
CID 30623264
2-(2H-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethan-1-amine
CID 22692370

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)ethanamine?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)ethanamine (CID 43143852) is 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)ethanamine.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)ethanamine?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)ethanamine is CC1CCCN(C(CN)c2cc(Br)c3c(c2)OCO3)C1.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)ethanamine?
The InChIKey is GORMRWXSEHKDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-10-3-2-4-18(8-10)13(7-17)11-5-12(16)15-14(6-11)19-9-20-15/h5-6,10,13H,2-4,7-9,17H2,1H3.
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)ethanamine?
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)ethanamine has a molecular weight of 341.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)ethanamine is sourced from PubChem (CID 43143852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).