N-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine

C14H15BrN2O2S — CID 61335781

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
SMILESCC(C)NC(c1cc(Br)c2c(c1)OCO2)c1nccs1
InChIInChI=1S/C14H15BrN2O2S/c1-8(2)17-12(14-16-3-4-20-14)9-5-10(15)13-11(6-9)18-7-19-13/h3-6,8,12,17H,7H2,1-2H3
InChIKeyASHNEDFOFYSBCZ-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.72
Rot. Bonds4

About N-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine

N-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine (PubChem CID 61335781) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
PubChem CID61335781
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
SMILESCC(C)NC(c1cc(Br)c2c(c1)OCO2)c1nccs1
InChIInChI=1S/C14H15BrN2O2S/c1-8(2)17-12(14-16-3-4-20-14)9-5-10(15)13-11(6-9)18-7-19-13/h3-6,8,12,17H,7H2,1-2H3
InChIKeyASHNEDFOFYSBCZ-UHFFFAOYSA-N
XLogP3.72
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine with MolForge

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Related Compounds

N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 61335976
N-[(3,5-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 61334805
(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine
CID 61332839
1-(7-bromo-1,3-benzodioxol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine
CID 61331765
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63612175
N-[1-(1,3-thiazol-2-yl)ethyl]propan-2-amine
CID 46785150
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol
CID 79825201
N-[(5-bromoquinolin-8-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 115959884
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
CID 61056570
6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine
CID 64993019
N-[(2,4-difluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 61336170
N-[(2,5-difluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 61335969

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine (CID 61335781) is N-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine is CC(C)NC(c1cc(Br)c2c(c1)OCO2)c1nccs1.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine?
The InChIKey is ASHNEDFOFYSBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-8(2)17-12(14-16-3-4-20-14)9-5-10(15)13-11(6-9)18-7-19-13/h3-6,8,12,17H,7H2,1-2H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine?
N-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine has a molecular weight of 355.26 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 61335781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).