(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine

C15H16BrNO2S — CID 79981059

IUPAC(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
SMILESCc1cc(C(N)c2ccc3c(c2)OCCCO3)sc1Br
InChIInChI=1S/C15H16BrNO2S/c1-9-7-13(20-15(9)16)14(17)10-3-4-11-12(8-10)19-6-2-5-18-11/h3-4,7-8,14H,2,5-6,17H2,1H3
InChIKeyXTCWIZVMDOIWSF-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.03
Rot. Bonds2

About (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine

(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (PubChem CID 79981059) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine.

Molecular Properties

Compound Name(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
PubChem CID79981059
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
SMILESCc1cc(C(N)c2ccc3c(c2)OCCCO3)sc1Br
InChIInChI=1S/C15H16BrNO2S/c1-9-7-13(20-15(9)16)14(17)10-3-4-11-12(8-10)19-6-2-5-18-11/h3-4,7-8,14H,2,5-6,17H2,1H3
InChIKeyXTCWIZVMDOIWSF-UHFFFAOYSA-N
XLogP4.03
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine
CID 43464089
1-(5-bromo-4-methylthiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 79981867
(5-bromo-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 65308179
(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 104851088
N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 79977080
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43629713
7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 80538784
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine
CID 43197415
[(4,5-dibromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydrazine
CID 105302953
2,3-dihydro-1-benzofuran-5-yl-(4,5-dimethylthiophen-2-yl)methanamine
CID 65237495
(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 82870677
(5-bromo-4-methylthiophen-2-yl)-(furan-3-yl)methanamine
CID 79992382

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The IUPAC name of (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (CID 79981059) is (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine.
What is the SMILES notation for (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The canonical SMILES for (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine is Cc1cc(C(N)c2ccc3c(c2)OCCCO3)sc1Br.
What is the InChIKey of (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The InChIKey is XTCWIZVMDOIWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-9-7-13(20-15(9)16)14(17)10-3-4-11-12(8-10)19-6-2-5-18-11/h3-4,7-8,14H,2,5-6,17H2,1H3.
What are the key properties of (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine has a molecular weight of 354.27 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine is sourced from PubChem (CID 79981059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).