3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride

C15H18BrClN2OS — CID 120608213

IUPAC3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride
SMILESCN(Cc1ccc(Br)s1)C(=O)CCc1ccccc1N.Cl
InChIInChI=1S/C15H17BrN2OS.ClH/c1-18(10-12-7-8-14(16)20-12)15(19)9-6-11-4-2-3-5-13(11)17;/h2-5,7-8H,6,9-10,17H2,1H3;1H
InChIKeyBQDKOXJHXDLAPG-UHFFFAOYSA-N
MW389.75 g/mol
LogP4.11
Rot. Bonds5

About 3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride

3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride (PubChem CID 120608213) has the molecular formula C15H18BrClN2OS and a molecular weight of 389.75 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride
PubChem CID120608213
Molecular FormulaC15H18BrClN2OS
Molecular Weight389.75 g/mol
Exact Mass388.00
IUPAC Name3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride
SMILESCN(Cc1ccc(Br)s1)C(=O)CCc1ccccc1N.Cl
InChIInChI=1S/C15H17BrN2OS.ClH/c1-18(10-12-7-8-14(16)20-12)15(19)9-6-11-4-2-3-5-13(11)17;/h2-5,7-8H,6,9-10,17H2,1H3;1H
InChIKeyBQDKOXJHXDLAPG-UHFFFAOYSA-N
XLogP4.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-N-methyl-N-[(5-methylthiophen-2-yl)methyl]propanamide
CID 120610443
4-amino-N-[(5-bromothiophen-2-yl)methyl]-N-methylpentanamide
CID 115156744
3-(2-aminophenyl)-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 107272887
3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride
CID 120608250
3-amino-N-[(5-bromothiophen-2-yl)methyl]-N-methylbutanamide;hydrochloride
CID 119688978
3-(2-aminophenyl)-N-methyl-N-(2-methylpropyl)propanamide
CID 43309262
3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid
CID 107273041
2-[[(5-bromothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline
CID 43460471
3-amino-N-[(5-bromothiophen-2-yl)methyl]-N,2,2-trimethylpropanamide
CID 115154691
N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760
3-(2-aminophenyl)-N-methyl-N-[(4-methylsulfinylphenyl)methyl]propanamide
CID 120611456
3-(2-aminophenyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 43309193

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride (CID 120608213) is 3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride is CN(Cc1ccc(Br)s1)C(=O)CCc1ccccc1N.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride?
The InChIKey is BQDKOXJHXDLAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS.ClH/c1-18(10-12-7-8-14(16)20-12)15(19)9-6-11-4-2-3-5-13(11)17;/h2-5,7-8H,6,9-10,17H2,1H3;1H.
What are the key properties of 3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride?
3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride has a molecular weight of 389.75 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride is sourced from PubChem (CID 120608213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).