3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide

C15H17BrN2OS — CID 80700446

IUPAC3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide
SMILESCN(Cc1csc(Br)c1)C(=O)CCc1cccc(N)c1
InChIInChI=1S/C15H17BrN2OS/c1-18(9-12-8-14(16)20-10-12)15(19)6-5-11-3-2-4-13(17)7-11/h2-4,7-8,10H,5-6,9,17H2,1H3
InChIKeyXNAITSOIOSSOLG-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.68
Rot. Bonds5

About 3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide

3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide (PubChem CID 80700446) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is 3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide
PubChem CID80700446
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC Name3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide
SMILESCN(Cc1csc(Br)c1)C(=O)CCc1cccc(N)c1
InChIInChI=1S/C15H17BrN2OS/c1-18(9-12-8-14(16)20-10-12)15(19)6-5-11-3-2-4-13(17)7-11/h2-4,7-8,10H,5-6,9,17H2,1H3
InChIKeyXNAITSOIOSSOLG-UHFFFAOYSA-N
XLogP3.68
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-aminophenyl)-N-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 61411542
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(2-methylphenyl)propanamide
CID 62367265
N-[(5-bromothiophen-3-yl)methyl]-N-methylbutanamide
CID 61394592
3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea
CID 54986825
4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-4-phenylbutanamide
CID 63323822
3-(3-aminophenyl)-N-[(2-fluorophenyl)methyl]-N-methylpropanamide
CID 61413671
3-(3-aminophenyl)-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 80704733
3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid
CID 115341393
3-(3-aminophenyl)-N-methyl-N-(2-methylbutyl)propanamide
CID 43308993
N-[(5-bromothiophen-3-yl)methyl]-N-methylnonanamide
CID 65426149
ethyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
CID 61395355
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-benzofuran-2-carboxamide
CID 47389196

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide?
The IUPAC name of 3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide (CID 80700446) is 3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide is CN(Cc1csc(Br)c1)C(=O)CCc1cccc(N)c1.
What is the InChIKey of 3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide?
The InChIKey is XNAITSOIOSSOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c1-18(9-12-8-14(16)20-10-12)15(19)6-5-11-3-2-4-13(17)7-11/h2-4,7-8,10H,5-6,9,17H2,1H3.
What are the key properties of 3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide?
3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide has a molecular weight of 353.29 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide is sourced from PubChem (CID 80700446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).