N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine

C14H14BrNO2S — CID 43767444

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine
SMILESCC(NCc1ccc2c(c1)OCO2)c1sccc1Br
InChIInChI=1S/C14H14BrNO2S/c1-9(14-11(15)4-5-19-14)16-7-10-2-3-12-13(6-10)18-8-17-12/h2-6,9,16H,7-8H2,1H3
InChIKeyKMAXSAHOJJBOLL-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.09
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine (PubChem CID 43767444) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine
PubChem CID43767444
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine
SMILESCC(NCc1ccc2c(c1)OCO2)c1sccc1Br
InChIInChI=1S/C14H14BrNO2S/c1-9(14-11(15)4-5-19-14)16-7-10-2-3-12-13(6-10)18-8-17-12/h2-6,9,16H,7-8H2,1H3
InChIKeyKMAXSAHOJJBOLL-UHFFFAOYSA-N
XLogP4.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
1-(3-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine
CID 43769411
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethanamine
CID 43202763
1-(3-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 61012571
(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-2-ylethanamine
CID 28649895
N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine
CID 61473215
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28649877
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65332790
3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906978
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 30613755
1-(3-bromothiophen-2-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 61284444

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine (CID 43767444) is N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine is CC(NCc1ccc2c(c1)OCO2)c1sccc1Br.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine?
The InChIKey is KMAXSAHOJJBOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-9(14-11(15)4-5-19-14)16-7-10-2-3-12-13(6-10)18-8-17-12/h2-6,9,16H,7-8H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine has a molecular weight of 340.24 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine is sourced from PubChem (CID 43767444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).