1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-methylethanamine

C12H15BrN2S — CID 79098538

IUPAC1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-methylethanamine
SMILESCNC(C)c1ccn(Cc2sccc2Br)c1
InChIInChI=1S/C12H15BrN2S/c1-9(14-2)10-3-5-15(7-10)8-12-11(13)4-6-16-12/h3-7,9,14H,8H2,1-2H3
InChIKeyMKLBCGJYBUNZJN-UHFFFAOYSA-N
MW299.24 g/mol
LogP3.64
Rot. Bonds4

About 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-methylethanamine

1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-methylethanamine (PubChem CID 79098538) has the molecular formula C12H15BrN2S and a molecular weight of 299.24 g/mol. Its IUPAC name is 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-methylethanamine
PubChem CID79098538
Molecular FormulaC12H15BrN2S
Molecular Weight299.24 g/mol
Exact Mass298.01
IUPAC Name1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-methylethanamine
SMILESCNC(C)c1ccn(Cc2sccc2Br)c1
InChIInChI=1S/C12H15BrN2S/c1-9(14-2)10-3-5-15(7-10)8-12-11(13)4-6-16-12/h3-7,9,14H,8H2,1-2H3
InChIKeyMKLBCGJYBUNZJN-UHFFFAOYSA-N
XLogP3.64
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-methylethanamine?
The IUPAC name of 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-methylethanamine (CID 79098538) is 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-methylethanamine is CNC(C)c1ccn(Cc2sccc2Br)c1.
What is the InChIKey of 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-methylethanamine?
The InChIKey is MKLBCGJYBUNZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S/c1-9(14-2)10-3-5-15(7-10)8-12-11(13)4-6-16-12/h3-7,9,14H,8H2,1-2H3.
What are the key properties of 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-methylethanamine?
1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-methylethanamine has a molecular weight of 299.24 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-methylethanamine is sourced from PubChem (CID 79098538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).