2-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide

C12H19BrN2OS — CID 47165182

IUPAC2-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide
SMILESCC(NCc1ccc(Br)s1)C(=O)NC(C)(C)C
InChIInChI=1S/C12H19BrN2OS/c1-8(11(16)15-12(2,3)4)14-7-9-5-6-10(13)17-9/h5-6,8,14H,7H2,1-4H3,(H,15,16)
InChIKeyHWMRBRKBRLAUGA-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.90
Rot. Bonds4

About 2-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide

2-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide (PubChem CID 47165182) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide
PubChem CID47165182
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC Name2-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide
SMILESCC(NCc1ccc(Br)s1)C(=O)NC(C)(C)C
InChIInChI=1S/C12H19BrN2OS/c1-8(11(16)15-12(2,3)4)14-7-9-5-6-10(13)17-9/h5-6,8,14H,7H2,1-4H3,(H,15,16)
InChIKeyHWMRBRKBRLAUGA-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

5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 94193223
N-tert-butyl-2-[(3,4-dibromophenyl)methylamino]propanamide
CID 115693123
N-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide
CID 113406765
(2S)-2-[(5-bromothiophen-2-yl)methylamino]propan-1-ol
CID 93082561
N-tert-butyl-2-[(4-methylphenyl)methylamino]propanamide
CID 43087569
N-[(5-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 20748992
(2S)-N-[(5-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 28833502
(2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
CID 120510995
(2R)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
CID 120511455
methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
CID 22966542
N-tert-butyl-2-[(4-trimethylsilylphenyl)methylamino]propanamide
CID 103438042
(2S)-2-amino-N-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylbutanamide
CID 61165377

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide (CID 47165182) is 2-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide is CC(NCc1ccc(Br)s1)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide?
The InChIKey is HWMRBRKBRLAUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS/c1-8(11(16)15-12(2,3)4)14-7-9-5-6-10(13)17-9/h5-6,8,14H,7H2,1-4H3,(H,15,16).
What are the key properties of 2-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide?
2-[(5-bromothiophen-2-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-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide is sourced from PubChem (CID 47165182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).