1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine

C14H12Br2ClNO2S — CID 107960693

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1cc2c(cc1Cl)OCCO2)c1cc(Br)sc1Br
InChIInChI=1S/C14H12Br2ClNO2S/c1-18-13(8-5-12(15)21-14(8)16)7-4-10-11(6-9(7)17)20-3-2-19-10/h4-6,13,18H,2-3H2,1H3
InChIKeyUQFCEYRCMBKBGG-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.01
Rot. Bonds3

About 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine

1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine (PubChem CID 107960693) has the molecular formula C14H12Br2ClNO2S and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
PubChem CID107960693
Molecular FormulaC14H12Br2ClNO2S
Molecular Weight453.58 g/mol
Exact Mass450.86
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1cc2c(cc1Cl)OCCO2)c1cc(Br)sc1Br
InChIInChI=1S/C14H12Br2ClNO2S/c1-18-13(8-5-12(15)21-14(8)16)7-4-10-11(6-9(7)17)20-3-2-19-10/h4-6,13,18H,2-3H2,1H3
InChIKeyUQFCEYRCMBKBGG-UHFFFAOYSA-N
XLogP5.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43486904
1-(2,5-dibromothiophen-3-yl)-1-(2,5-dichloro-4-methoxyphenyl)-N-methylmethanamine
CID 107961280
1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 43486940
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107961395
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
CID 107961434
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine
CID 43486875
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 66476106
7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 79997439
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine
CID 107960685
1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107960613
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 80644609

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine (CID 107960693) is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine is CNC(c1cc2c(cc1Cl)OCCO2)c1cc(Br)sc1Br.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The InChIKey is UQFCEYRCMBKBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2ClNO2S/c1-18-13(8-5-12(15)21-14(8)16)7-4-10-11(6-9(7)17)20-3-2-19-10/h4-6,13,18H,2-3H2,1H3.
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine has a molecular weight of 453.58 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine is sourced from PubChem (CID 107960693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).