N-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide

C13H21BrN2OS — CID 115188991

IUPACN-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide
SMILESCCC(CNC)C(=O)N(C)CCc1cc(Br)cs1
InChIInChI=1S/C13H21BrN2OS/c1-4-10(8-15-2)13(17)16(3)6-5-12-7-11(14)9-18-12/h7,9-10,15H,4-6,8H2,1-3H3
InChIKeyCDKMJVKDKQBVRI-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.76
Rot. Bonds7

About N-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide

N-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide (PubChem CID 115188991) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is N-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide.

Molecular Properties

Compound NameN-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide
PubChem CID115188991
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC NameN-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide
SMILESCCC(CNC)C(=O)N(C)CCc1cc(Br)cs1
InChIInChI=1S/C13H21BrN2OS/c1-4-10(8-15-2)13(17)16(3)6-5-12-7-11(14)9-18-12/h7,9-10,15H,4-6,8H2,1-3H3
InChIKeyCDKMJVKDKQBVRI-UHFFFAOYSA-N
XLogP2.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[2-(4-bromothiophen-2-yl)ethyl]-N-methylpropanamide
CID 115152569
methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate
CID 116931314
2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid
CID 115144485
2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165452
N-(5-bromo-2-fluorophenyl)-N-methyl-2-(methylaminomethyl)butanamide
CID 115188821
N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115251744
2-(aminomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)butanamide
CID 79493734
2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine
CID 62431153
N,2-dimethyl-3-(methylamino)-N-(2-thiophen-2-ylethyl)propanamide;hydrochloride
CID 119807079
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 54984478
3-(4-bromothiophen-2-yl)-N'-methylpropanehydrazide
CID 116846376

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide?
The IUPAC name of N-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide (CID 115188991) is N-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide.
What is the SMILES notation for N-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide?
The canonical SMILES for N-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide is CCC(CNC)C(=O)N(C)CCc1cc(Br)cs1.
What is the InChIKey of N-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide?
The InChIKey is CDKMJVKDKQBVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c1-4-10(8-15-2)13(17)16(3)6-5-12-7-11(14)9-18-12/h7,9-10,15H,4-6,8H2,1-3H3.
What are the key properties of N-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide?
N-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide has a molecular weight of 333.30 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide is sourced from PubChem (CID 115188991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).