1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine

C14H13BrClNO2S — CID 80531468

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine
SMILESCNC(c1cc(Cl)c(Br)s1)C1COc2ccccc2O1
InChIInChI=1S/C14H13BrClNO2S/c1-17-13(12-6-8(16)14(15)20-12)11-7-18-9-4-2-3-5-10(9)19-11/h2-6,11,13,17H,7H2,1H3
InChIKeyOTGBKIUCBIEPGX-UHFFFAOYSA-N
MW374.69 g/mol
LogP4.26
Rot. Bonds3

About 1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine

1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine (PubChem CID 80531468) has the molecular formula C14H13BrClNO2S and a molecular weight of 374.69 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine
PubChem CID80531468
Molecular FormulaC14H13BrClNO2S
Molecular Weight374.69 g/mol
Exact Mass372.95
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine
SMILESCNC(c1cc(Cl)c(Br)s1)C1COc2ccccc2O1
InChIInChI=1S/C14H13BrClNO2S/c1-17-13(12-6-8(16)14(15)20-12)11-7-18-9-4-2-3-5-10(9)19-11/h2-6,11,13,17H,7H2,1H3
InChIKeyOTGBKIUCBIEPGX-UHFFFAOYSA-N
XLogP4.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine with MolForge

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine
CID 80532499
3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 80534425
1-(4-bromo-1-methylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine
CID 114655045
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-(2,4,5-trimethyloxolan-3-yl)methanamine
CID 80530880
(5-chloro-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 102763380
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 91622126
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylbutan-1-amine
CID 65352769
(5-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanol
CID 61087978
1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylmethanamine
CID 80531221
1-(5-bromo-4-chlorothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 80530948
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide
CID 778794

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine (CID 80531468) is 1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine is CNC(c1cc(Cl)c(Br)s1)C1COc2ccccc2O1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine?
The InChIKey is OTGBKIUCBIEPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO2S/c1-17-13(12-6-8(16)14(15)20-12)11-7-18-9-4-2-3-5-10(9)19-11/h2-6,11,13,17H,7H2,1H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine?
1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine has a molecular weight of 374.69 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine is sourced from PubChem (CID 80531468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).