1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine

C12H11BrN2O2S — CID 115732168

IUPAC1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine
SMILESBrc1cc(CNCc2cncs2)cc2c1OCO2
InChIInChI=1S/C12H11BrN2O2S/c13-10-1-8(2-11-12(10)17-7-16-11)3-14-4-9-5-15-6-18-9/h1-2,5-6,14H,3-4,7H2
InChIKeyJEDXMURVYIGVNS-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.92
Rot. Bonds4

About 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine

1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine (PubChem CID 115732168) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine
PubChem CID115732168
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine
SMILESBrc1cc(CNCc2cncs2)cc2c1OCO2
InChIInChI=1S/C12H11BrN2O2S/c13-10-1-8(2-11-12(10)17-7-16-11)3-14-4-9-5-15-6-18-9/h1-2,5-6,14H,3-4,7H2
InChIKeyJEDXMURVYIGVNS-UHFFFAOYSA-N
XLogP2.92
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 55378485
1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine
CID 61209511
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78963169
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64570670
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
CID 43087480
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol
CID 107302875
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
CID 60760753
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
CID 124513007
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 43217125
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103731625

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine (CID 115732168) is 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine is Brc1cc(CNCc2cncs2)cc2c1OCO2.
What is the InChIKey of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine?
The InChIKey is JEDXMURVYIGVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c13-10-1-8(2-11-12(10)17-7-16-11)3-14-4-9-5-15-6-18-9/h1-2,5-6,14H,3-4,7H2.
What are the key properties of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine?
1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine has a molecular weight of 327.20 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine is sourced from PubChem (CID 115732168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).