2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-tert-butylpropanamide

C13H21BrN2OS — CID 47056090

IUPAC2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H21BrN2OS/c1-9(12(17)15-13(2,3)4)16(5)7-11-6-10(14)8-18-11/h6,8-9H,7H2,1-5H3,(H,15,17)
InChIKeyUICWAVSEYSWNLY-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.25
Rot. Bonds4

About 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-tert-butylpropanamide

2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-tert-butylpropanamide (PubChem CID 47056090) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-tert-butylpropanamide
PubChem CID47056090
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H21BrN2OS/c1-9(12(17)15-13(2,3)4)16(5)7-11-6-10(14)8-18-11/h6,8-9H,7H2,1-5H3,(H,15,17)
InChIKeyUICWAVSEYSWNLY-UHFFFAOYSA-N
XLogP3.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-tert-butylpropanamide (CID 47056090) is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-tert-butylpropanamide?
The InChIKey is UICWAVSEYSWNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c1-9(12(17)15-13(2,3)4)16(5)7-11-6-10(14)8-18-11/h6,8-9H,7H2,1-5H3,(H,15,17).
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-tert-butylpropanamide?
2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-tert-butylpropanamide has a molecular weight of 333.30 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-tert-butylpropanamide is sourced from PubChem (CID 47056090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).