N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine

C16H18BrNO2S — CID 43492641

IUPACN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2c(cc1Br)OCCO2)c1sccc1C
InChIInChI=1S/C16H18BrNO2S/c1-3-18-15(16-10(2)4-7-21-16)11-8-13-14(9-12(11)17)20-6-5-19-13/h4,7-9,15,18H,3,5-6H2,1-2H3
InChIKeyIPIGZCZPIVSTFR-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.29
Rot. Bonds4

About N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine

N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 43492641) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine
PubChem CID43492641
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC NameN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2c(cc1Br)OCCO2)c1sccc1C
InChIInChI=1S/C16H18BrNO2S/c1-3-18-15(16-10(2)4-7-21-16)11-8-13-14(9-12(11)17)20-6-5-19-13/h4,7-9,15,18H,3,5-6H2,1-2H3
InChIKeyIPIGZCZPIVSTFR-UHFFFAOYSA-N
XLogP4.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 114024435
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107960779
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79691117
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol
CID 61087646
N-[(2,3-difluoro-4-methylphenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 107515906
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105399003
N-[(4-bromo-2-methylphenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 80535141
N-[(3-bromo-5-methylphenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 104851277
N-[(3-bromothiophen-2-yl)-(2,3-dimethylphenyl)methyl]ethanamine
CID 80535905
N-[(4-methoxy-2,5-dimethylphenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105032743
N-[(2-chloro-5-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105396828
N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 104545637

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine (CID 43492641) is N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine is CCNC(c1cc2c(cc1Br)OCCO2)c1sccc1C.
What is the InChIKey of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is IPIGZCZPIVSTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-3-18-15(16-10(2)4-7-21-16)11-8-13-14(9-12(11)17)20-6-5-19-13/h4,7-9,15,18H,3,5-6H2,1-2H3.
What are the key properties of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine?
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 368.30 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 43492641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).