1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine

C15H15Cl2NO2S — CID 80644609

IUPAC1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc2c(cc1Cl)OCCCO2)c1sccc1Cl
InChIInChI=1S/C15H15Cl2NO2S/c1-18-14(15-10(16)3-6-21-15)9-7-12-13(8-11(9)17)20-5-2-4-19-12/h3,6-8,14,18H,2,4-5H2,1H3
InChIKeyVZIPTYGQWFWNMG-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.53
Rot. Bonds3

About 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine

1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine (PubChem CID 80644609) has the molecular formula C15H15Cl2NO2S and a molecular weight of 344.26 g/mol. Its IUPAC name is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
PubChem CID80644609
Molecular FormulaC15H15Cl2NO2S
Molecular Weight344.26 g/mol
Exact Mass343.02
IUPAC Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc2c(cc1Cl)OCCCO2)c1sccc1Cl
InChIInChI=1S/C15H15Cl2NO2S/c1-18-14(15-10(16)3-6-21-15)9-7-12-13(8-11(9)17)20-5-2-4-19-12/h3,6-8,14,18H,2,4-5H2,1H3
InChIKeyVZIPTYGQWFWNMG-UHFFFAOYSA-N
XLogP4.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorothiophen-2-yl)-1-(3,4-dihydro-2H-chromen-8-yl)-N-methylmethanamine
CID 105049025
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 104545410
1-(3-chlorothiophen-2-yl)-1-(2-fluoro-4-methylphenyl)-N-methylmethanamine
CID 80529274
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol
CID 61081382
6-chloro-5-[(3-chlorothiophen-2-yl)-(methylamino)methyl]-1,3-dihydroindol-2-one
CID 80645043
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
N-[(3-chlorothiophen-2-yl)-(3,4-dihydro-2H-chromen-6-yl)methyl]ethanamine
CID 80643911
1-(3-chlorothiophen-2-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine
CID 80529098
7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 79976186
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107960693
1-(5-bromo-2-fluorophenyl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 80529266
1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4,5,6-pentamethylphenyl)methanamine
CID 80644377

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine (CID 80644609) is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine is CNC(c1cc2c(cc1Cl)OCCCO2)c1sccc1Cl.
What is the InChIKey of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine?
The InChIKey is VZIPTYGQWFWNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO2S/c1-18-14(15-10(16)3-6-21-15)9-7-12-13(8-11(9)17)20-5-2-4-19-12/h3,6-8,14,18H,2,4-5H2,1H3.
What are the key properties of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine?
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine has a molecular weight of 344.26 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 80644609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).