N-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide

C12H19ClN2OS — CID 113406765

IUPACN-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide
SMILESCC(NCc1cc(Cl)cs1)C(=O)NC(C)(C)C
InChIInChI=1S/C12H19ClN2OS/c1-8(11(16)15-12(2,3)4)14-6-10-5-9(13)7-17-10/h5,7-8,14H,6H2,1-4H3,(H,15,16)
InChIKeyVHIWVOKTMVRAIW-UHFFFAOYSA-N
MW274.82 g/mol
LogP2.79
Rot. Bonds4

About N-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide

N-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide (PubChem CID 113406765) has the molecular formula C12H19ClN2OS and a molecular weight of 274.82 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide
PubChem CID113406765
Molecular FormulaC12H19ClN2OS
Molecular Weight274.82 g/mol
Exact Mass274.09
IUPAC NameN-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide
SMILESCC(NCc1cc(Cl)cs1)C(=O)NC(C)(C)C
InChIInChI=1S/C12H19ClN2OS/c1-8(11(16)15-12(2,3)4)14-6-10-5-9(13)7-17-10/h5,7-8,14H,6H2,1-4H3,(H,15,16)
InChIKeyVHIWVOKTMVRAIW-UHFFFAOYSA-N
XLogP2.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.82
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide
CID 47165182
N-tert-butyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanamide
CID 114181405
(1R)-1-(4-chlorophenyl)-N-[(4-chlorothiophen-2-yl)methyl]ethanamine
CID 81352477
N-tert-butyl-2-[(4-trimethylsilylphenyl)methylamino]propanamide
CID 103438042
N-tert-butyl-2-[(3,5-difluorophenyl)methylamino]propanamide
CID 115579695
2-[(4-bromothiophen-3-yl)methylamino]-N-tert-butylpropanamide
CID 112739671
N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665009
N-[(4-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylethanamine
CID 79420654
N-tert-butyl-2-[(4-methylphenyl)methylamino]propanamide
CID 43087569
N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 79419866
(1R)-1-(2-chlorophenyl)-N-[(4-chlorothiophen-2-yl)methyl]ethanamine
CID 81377663
2-[(4-bromothiophen-2-yl)methylamino]-N-ethylpropanamide
CID 43400116

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide?
The IUPAC name of N-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide (CID 113406765) is N-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide is CC(NCc1cc(Cl)cs1)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide?
The InChIKey is VHIWVOKTMVRAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2OS/c1-8(11(16)15-12(2,3)4)14-6-10-5-9(13)7-17-10/h5,7-8,14H,6H2,1-4H3,(H,15,16).
What are the key properties of N-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide?
N-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide has a molecular weight of 274.82 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-chlorothiophen-2-yl)methylamino]propanamide is sourced from PubChem (CID 113406765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).