4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide

C13H14BrN3OS — CID 63356603

IUPAC4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide
SMILESCN(Cc1cc(Br)cs1)c1cc(C(N)=O)ccc1N
InChIInChI=1S/C13H14BrN3OS/c1-17(6-10-5-9(14)7-19-10)12-4-8(13(16)18)2-3-11(12)15/h2-5,7H,6,15H2,1H3,(H2,16,18)
InChIKeyJTIIKZBFORMCBI-UHFFFAOYSA-N
MW340.25 g/mol
LogP2.83
Rot. Bonds4

About 4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide

4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide (PubChem CID 63356603) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide.

Molecular Properties

Compound Name4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide
PubChem CID63356603
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide
SMILESCN(Cc1cc(Br)cs1)c1cc(C(N)=O)ccc1N
InChIInChI=1S/C13H14BrN3OS/c1-17(6-10-5-9(14)7-19-10)12-4-8(13(16)18)2-3-11(12)15/h2-5,7H,6,15H2,1H3,(H2,16,18)
InChIKeyJTIIKZBFORMCBI-UHFFFAOYSA-N
XLogP2.83
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]-N-methylbenzamide
CID 82988917
4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzamide
CID 63355837
4-amino-3-[(4-fluorophenyl)methyl-methylamino]benzamide
CID 63356230
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzamide
CID 112656815
4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 54984665
1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one
CID 114065802
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
methyl 4-amino-3-[methyl(thiophen-2-ylmethyl)amino]benzoate
CID 82786031
5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114891555
4-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
CID 82786044
3-amino-4-[(3-bromophenyl)methyl-methylamino]benzamide
CID 61415810
4-amino-3-[(4-bromophenyl)methyl-methylamino]-N-methylbenzamide
CID 63357471

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide?
The IUPAC name of 4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide (CID 63356603) is 4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide.
What is the SMILES notation for 4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide?
The canonical SMILES for 4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide is CN(Cc1cc(Br)cs1)c1cc(C(N)=O)ccc1N.
What is the InChIKey of 4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide?
The InChIKey is JTIIKZBFORMCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-17(6-10-5-9(14)7-19-10)12-4-8(13(16)18)2-3-11(12)15/h2-5,7H,6,15H2,1H3,(H2,16,18).
What are the key properties of 4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide?
4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide has a molecular weight of 340.25 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide is sourced from PubChem (CID 63356603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).