2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine

C16H17BrN2O2S — CID 13280008

IUPAC2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1cc2c(cc1/N=C/c1ccc(Br)s1)OCO2
InChIInChI=1S/C16H17BrN2O2S/c1-19(2)6-5-11-7-14-15(21-10-20-14)8-13(11)18-9-12-3-4-16(17)22-12/h3-4,7-9H,5-6,10H2,1-2H3/b18-9+
InChIKeyMHOUDGZUBVTELY-GIJQJNRQSA-N
MW381.30 g/mol
LogP4.09
Rot. Bonds5

About 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine

2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine (PubChem CID 13280008) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine
PubChem CID13280008
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC Name2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1cc2c(cc1/N=C/c1ccc(Br)s1)OCO2
InChIInChI=1S/C16H17BrN2O2S/c1-19(2)6-5-11-7-14-15(21-10-20-14)8-13(11)18-9-12-3-4-16(17)22-12/h3-4,7-9H,5-6,10H2,1-2H3/b18-9+
InChIKeyMHOUDGZUBVTELY-GIJQJNRQSA-N
XLogP4.09
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine (CID 13280008) is 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine is CN(C)CCc1cc2c(cc1/N=C/c1ccc(Br)s1)OCO2.
What is the InChIKey of 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine?
The InChIKey is MHOUDGZUBVTELY-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c1-19(2)6-5-11-7-14-15(21-10-20-14)8-13(11)18-9-12-3-4-16(17)22-12/h3-4,7-9H,5-6,10H2,1-2H3/b18-9+.
What are the key properties of 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine?
2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine has a molecular weight of 381.30 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 13280008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).