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

C15H17BrN2OS — CID 80552252

IUPAC3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide
SMILESCC(C(=O)NCc1cc(Br)cs1)C(N)c1ccccc1
InChIInChI=1S/C15H17BrN2OS/c1-10(14(17)11-5-3-2-4-6-11)15(19)18-8-13-7-12(16)9-20-13/h2-7,9-10,14H,8,17H2,1H3,(H,18,19)
InChIKeyOCHMTOMUDHHQDY-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.46
Rot. Bonds5

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

3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide (PubChem CID 80552252) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is 3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide
PubChem CID80552252
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC Name3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide
SMILESCC(C(=O)NCc1cc(Br)cs1)C(N)c1ccccc1
InChIInChI=1S/C15H17BrN2OS/c1-10(14(17)11-5-3-2-4-6-11)15(19)18-8-13-7-12(16)9-20-13/h2-7,9-10,14H,8,17H2,1H3,(H,18,19)
InChIKeyOCHMTOMUDHHQDY-UHFFFAOYSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498514
N-[(4-bromothiophen-2-yl)methyl]-2-methoxy-2-phenylacetamide
CID 60794285
3-amino-N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119727868
2-amino-N-[(4-bromothiophen-2-yl)methyl]-3-methylpentanamide;hydrochloride
CID 119731588
(2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride
CID 119293800
4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid
CID 51121124
3-amino-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]-3-phenylpropanamide;hydrochloride
CID 119727678
(2S)-2-[(4-bromothiophen-2-yl)methylamino]-2-phenylacetamide
CID 94192857
3-amino-N-(2-hydroxypropyl)-2-methyl-3-phenylpropanamide
CID 80551917
3-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119745605
3-amino-2-methyl-3-phenyl-N-prop-2-enylpropanamide
CID 80551795
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid
CID 80552213

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide?
The IUPAC name of 3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide (CID 80552252) is 3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide.
What is the SMILES notation for 3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide?
The canonical SMILES for 3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide is CC(C(=O)NCc1cc(Br)cs1)C(N)c1ccccc1.
What is the InChIKey of 3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide?
The InChIKey is OCHMTOMUDHHQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c1-10(14(17)11-5-3-2-4-6-11)15(19)18-8-13-7-12(16)9-20-13/h2-7,9-10,14H,8,17H2,1H3,(H,18,19).
What are the key properties of 3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide?
3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide has a molecular weight of 353.29 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide is sourced from PubChem (CID 80552252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).