2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide

C12H19BrN2OS — CID 112739671

IUPAC2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide
SMILESCC(NCc1cscc1Br)C(=O)NC(C)(C)C
InChIInChI=1S/C12H19BrN2OS/c1-8(11(16)15-12(2,3)4)14-5-9-6-17-7-10(9)13/h6-8,14H,5H2,1-4H3,(H,15,16)
InChIKeyMYXYQGZHINACGG-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.90
Rot. Bonds4

About 2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide

2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide (PubChem CID 112739671) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is 2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide
PubChem CID112739671
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC Name2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide
SMILESCC(NCc1cscc1Br)C(=O)NC(C)(C)C
InChIInChI=1S/C12H19BrN2OS/c1-8(11(16)15-12(2,3)4)14-5-9-6-17-7-10(9)13/h6-8,14H,5H2,1-4H3,(H,15,16)
InChIKeyMYXYQGZHINACGG-UHFFFAOYSA-N
XLogP2.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 115693123
2-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide
CID 47165182
N-tert-butyl-2-(naphthalen-1-ylmethylamino)propanamide
CID 62050441
2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid
CID 103262777
N-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide
CID 113406765
methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 115905036
N-tert-butyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanamide
CID 114181405
N-tert-butyl-2-[(4-methylphenyl)methylamino]propanamide
CID 43087569
N-[(4-bromothiophen-3-yl)methyl]but-3-yn-2-amine
CID 130524653
N-tert-butyl-2-(pyrimidin-5-ylmethylamino)propanamide
CID 112688824
N-tert-butyl-2-[(3,5-difluorophenyl)methylamino]propanamide
CID 115579695
N-tert-butyl-2-[[3-(methoxymethyl)phenyl]methylamino]propanamide
CID 61003389

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide (CID 112739671) is 2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide is CC(NCc1cscc1Br)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide?
The InChIKey is MYXYQGZHINACGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS/c1-8(11(16)15-12(2,3)4)14-5-9-6-17-7-10(9)13/h6-8,14H,5H2,1-4H3,(H,15,16).
What are the key properties of 2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide?
2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide has a molecular weight of 319.27 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide is sourced from PubChem (CID 112739671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).