N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine

C15H15BrClNO2S — CID 62047154

IUPACN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine
SMILESClc1ccc(CNCc2cc(Br)c3c(c2)OCCCO3)s1
InChIInChI=1S/C15H15BrClNO2S/c16-12-6-10(7-13-15(12)20-5-1-4-19-13)8-18-9-11-2-3-14(17)21-11/h2-3,6-7,18H,1,4-5,8-9H2
InChIKeyVSJJBDPRYKJUKS-UHFFFAOYSA-N
MW388.71 g/mol
LogP4.62
Rot. Bonds4

About N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine

N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine (PubChem CID 62047154) has the molecular formula C15H15BrClNO2S and a molecular weight of 388.71 g/mol. Its IUPAC name is N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine.

Molecular Properties

Compound NameN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine
PubChem CID62047154
Molecular FormulaC15H15BrClNO2S
Molecular Weight388.71 g/mol
Exact Mass386.97
IUPAC NameN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine
SMILESClc1ccc(CNCc2cc(Br)c3c(c2)OCCCO3)s1
InChIInChI=1S/C15H15BrClNO2S/c16-12-6-10(7-13-15(12)20-5-1-4-19-13)8-18-9-11-2-3-14(17)21-11/h2-3,6-7,18H,1,4-5,8-9H2
InChIKeyVSJJBDPRYKJUKS-UHFFFAOYSA-N
XLogP4.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.71
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-phenylmethanamine
CID 43143987
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60744423
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 28643615
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine
CID 43326806
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 43143969
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 56808505
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115595693
(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine
CID 43371385
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103460388

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine?
The IUPAC name of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine (CID 62047154) is N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine.
What is the SMILES notation for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine?
The canonical SMILES for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine is Clc1ccc(CNCc2cc(Br)c3c(c2)OCCCO3)s1.
What is the InChIKey of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine?
The InChIKey is VSJJBDPRYKJUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO2S/c16-12-6-10(7-13-15(12)20-5-1-4-19-13)8-18-9-11-2-3-14(17)21-11/h2-3,6-7,18H,1,4-5,8-9H2.
What are the key properties of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine?
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine has a molecular weight of 388.71 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine is sourced from PubChem (CID 62047154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).