3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]aniline

C13H15BrN2S — CID 116906942

IUPAC3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]aniline
SMILESCN(C)C(c1cccc(N)c1)c1cc(Br)cs1
InChIInChI=1S/C13H15BrN2S/c1-16(2)13(12-7-10(14)8-17-12)9-4-3-5-11(15)6-9/h3-8,13H,15H2,1-2H3
InChIKeyIAJMOVMUQQMLRP-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.74
Rot. Bonds3

About 3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]aniline

3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]aniline (PubChem CID 116906942) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]aniline.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]aniline
PubChem CID116906942
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]aniline
SMILESCN(C)C(c1cccc(N)c1)c1cc(Br)cs1
InChIInChI=1S/C13H15BrN2S/c1-16(2)13(12-7-10(14)8-17-12)9-4-3-5-11(15)6-9/h3-8,13H,15H2,1-2H3
InChIKeyIAJMOVMUQQMLRP-UHFFFAOYSA-N
XLogP3.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]aniline?
The IUPAC name of 3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]aniline (CID 116906942) is 3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]aniline.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]aniline?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]aniline is CN(C)C(c1cccc(N)c1)c1cc(Br)cs1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]aniline?
The InChIKey is IAJMOVMUQQMLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-16(2)13(12-7-10(14)8-17-12)9-4-3-5-11(15)6-9/h3-8,13H,15H2,1-2H3.
What are the key properties of 3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]aniline?
3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]aniline has a molecular weight of 311.25 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]aniline is sourced from PubChem (CID 116906942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).