1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine

C14H13BrClNO2S — CID 60744423

IUPAC1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
SMILESClc1cc(CNCc2ccc(Br)s2)cc2c1OCCO2
InChIInChI=1S/C14H13BrClNO2S/c15-13-2-1-10(20-13)8-17-7-9-5-11(16)14-12(6-9)18-3-4-19-14/h1-2,5-6,17H,3-4,7-8H2
InChIKeyFQBPCRSFLFDHSN-UHFFFAOYSA-N
MW374.69 g/mol
LogP4.22
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine

1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine (PubChem CID 60744423) has the molecular formula C14H13BrClNO2S and a molecular weight of 374.69 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
PubChem CID60744423
Molecular FormulaC14H13BrClNO2S
Molecular Weight374.69 g/mol
Exact Mass372.95
IUPAC Name1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
SMILESClc1cc(CNCc2ccc(Br)s2)cc2c1OCCO2
InChIInChI=1S/C14H13BrClNO2S/c15-13-2-1-10(20-13)8-17-7-9-5-11(16)14-12(6-9)18-3-4-19-14/h1-2,5-6,17H,3-4,7-8H2
InChIKeyFQBPCRSFLFDHSN-UHFFFAOYSA-N
XLogP4.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine with MolForge

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Related Compounds

4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline
CID 82840620
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43217065
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine
CID 62047154
1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 28650039
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-fluorophenyl)methanamine
CID 43217071
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
CID 56813357
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 28643615
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylsulfanylethanamine
CID 60658302
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43087581
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 78802193

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine (CID 60744423) is 1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine is Clc1cc(CNCc2ccc(Br)s2)cc2c1OCCO2.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
The InChIKey is FQBPCRSFLFDHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO2S/c15-13-2-1-10(20-13)8-17-7-9-5-11(16)14-12(6-9)18-3-4-19-14/h1-2,5-6,17H,3-4,7-8H2.
What are the key properties of 1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine has a molecular weight of 374.69 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine is sourced from PubChem (CID 60744423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).