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

C10H14BrN3O2S — CID 54872226

IUPAC2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide
SMILESCN(Cc1cc(Br)cs1)C(=O)C(N)CC(N)=O
InChIInChI=1S/C10H14BrN3O2S/c1-14(4-7-2-6(11)5-17-7)10(16)8(12)3-9(13)15/h2,5,8H,3-4,12H2,1H3,(H2,13,15)
InChIKeyYBSCLGMCIGHCAD-UHFFFAOYSA-N
MW320.21 g/mol
LogP0.67
Rot. Bonds5

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

2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide (PubChem CID 54872226) has the molecular formula C10H14BrN3O2S and a molecular weight of 320.21 g/mol. Its IUPAC name is 2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide.

Molecular Properties

Compound Name2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide
PubChem CID54872226
Molecular FormulaC10H14BrN3O2S
Molecular Weight320.21 g/mol
Exact Mass319.00
IUPAC Name2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide
SMILESCN(Cc1cc(Br)cs1)C(=O)C(N)CC(N)=O
InChIInChI=1S/C10H14BrN3O2S/c1-14(4-7-2-6(11)5-17-7)10(16)8(12)3-9(13)15/h2,5,8H,3-4,12H2,1H3,(H2,13,15)
InChIKeyYBSCLGMCIGHCAD-UHFFFAOYSA-N
XLogP0.67
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylpropanamide
CID 61162616
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 62670361
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanamide
CID 60947450
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
CID 115164633
3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methoxy-N-methylpropanamide
CID 106112087
4-amino-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbutanamide
CID 81087845
2-amino-N-[2-(4-bromothiophen-2-yl)ethyl]-N-methylpropanamide
CID 115152569
2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)acetamide
CID 115290169
2-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpropanamide
CID 106591084
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 114328199
1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine
CID 76944247

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide?
The IUPAC name of 2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide (CID 54872226) is 2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide.
What is the SMILES notation for 2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide?
The canonical SMILES for 2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide is CN(Cc1cc(Br)cs1)C(=O)C(N)CC(N)=O.
What is the InChIKey of 2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide?
The InChIKey is YBSCLGMCIGHCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2S/c1-14(4-7-2-6(11)5-17-7)10(16)8(12)3-9(13)15/h2,5,8H,3-4,12H2,1H3,(H2,13,15).
What are the key properties of 2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide?
2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide has a molecular weight of 320.21 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide is sourced from PubChem (CID 54872226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).