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

C14H16BrN3OS — CID 82988917

IUPAC3-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N(C)Cc2cc(Br)cs2)c(N)c1
InChIInChI=1S/C14H16BrN3OS/c1-17-14(19)9-3-4-13(12(16)5-9)18(2)7-11-6-10(15)8-20-11/h3-6,8H,7,16H2,1-2H3,(H,17,19)
InChIKeyNHZWZUSSTQBYOA-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.09
Rot. Bonds4

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

3-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]-N-methylbenzamide (PubChem CID 82988917) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is 3-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]-N-methylbenzamide
PubChem CID82988917
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Name3-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N(C)Cc2cc(Br)cs2)c(N)c1
InChIInChI=1S/C14H16BrN3OS/c1-17-14(19)9-3-4-13(12(16)5-9)18(2)7-11-6-10(15)8-20-11/h3-6,8H,7,16H2,1-2H3,(H,17,19)
InChIKeyNHZWZUSSTQBYOA-UHFFFAOYSA-N
XLogP3.09
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.09
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

4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide
CID 63356603
3-amino-4-[butyl(methyl)amino]-N-methylbenzamide
CID 82989106
4-amino-3-[(4-bromophenyl)methyl-methylamino]-N-methylbenzamide
CID 63357471
3-amino-N-methyl-4-[methyl(pyridin-2-ylmethyl)amino]benzamide
CID 82988706
3-amino-4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-N-methylbenzamide
CID 105414144
3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-methylbenzamide
CID 82989263
4-amino-N-methyl-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzamide
CID 63357356
3-amino-N-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzamide
CID 82991957
methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate
CID 62026548
3-amino-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-N-methylbenzamide
CID 82999655
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile
CID 54984570
3-amino-4-[2-(dimethylamino)ethoxy]-N-methylbenzamide
CID 79021333

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]-N-methylbenzamide?
The IUPAC name of 3-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]-N-methylbenzamide (CID 82988917) is 3-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]-N-methylbenzamide.
What is the SMILES notation for 3-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]-N-methylbenzamide?
The canonical SMILES for 3-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]-N-methylbenzamide is CNC(=O)c1ccc(N(C)Cc2cc(Br)cs2)c(N)c1.
What is the InChIKey of 3-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]-N-methylbenzamide?
The InChIKey is NHZWZUSSTQBYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c1-17-14(19)9-3-4-13(12(16)5-9)18(2)7-11-6-10(15)8-20-11/h3-6,8H,7,16H2,1-2H3,(H,17,19).
What are the key properties of 3-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]-N-methylbenzamide?
3-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]-N-methylbenzamide has a molecular weight of 354.27 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]-N-methylbenzamide is sourced from PubChem (CID 82988917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).