N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine

C16H18BrNO2S — CID 79977080

IUPACN-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCO2)c1cc(C)c(Br)s1
InChIInChI=1S/C16H18BrNO2S/c1-3-18-15(14-8-10(2)16(17)21-14)11-4-5-12-13(9-11)20-7-6-19-12/h4-5,8-9,15,18H,3,6-7H2,1-2H3
InChIKeyUNKYKWYEFFNCGB-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.29
Rot. Bonds4

About N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine

N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine (PubChem CID 79977080) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
PubChem CID79977080
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCO2)c1cc(C)c(Br)s1
InChIInChI=1S/C16H18BrNO2S/c1-3-18-15(14-8-10(2)16(17)21-14)11-4-5-12-13(9-11)20-7-6-19-12/h4-5,8-9,15,18H,3,6-7H2,1-2H3
InChIKeyUNKYKWYEFFNCGB-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-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine
CID 79981650
1-(5-bromo-4-methylthiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 79981867
N-[(5-bromo-4-methylthiophen-2-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
CID 79982109
N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 81291295
N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 105010722
N-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine
CID 105141112
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 79981059
N-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 79977353
N-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine
CID 79977205
N-[(5-bromo-4-methylthiophen-2-yl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107961140
N-[(5-bromofuran-2-yl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79992090
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 102803457

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine (CID 79977080) is N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine is CCNC(c1ccc2c(c1)OCCO2)c1cc(C)c(Br)s1.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine?
The InChIKey is UNKYKWYEFFNCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-3-18-15(14-8-10(2)16(17)21-14)11-4-5-12-13(9-11)20-7-6-19-12/h4-5,8-9,15,18H,3,6-7H2,1-2H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine?
N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-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-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine is sourced from PubChem (CID 79977080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).