3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine

C12H21NS — CID 81398667

IUPAC3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine
SMILESC[C@H](NCCC(C)(C)C)c1cccs1
InChIInChI=1S/C12H21NS/c1-10(11-6-5-9-14-11)13-8-7-12(2,3)4/h5-6,9-10,13H,7-8H2,1-4H3/t10-/m0/s1
InChIKeyHMNQTSHHQGHZJW-JTQLQIEISA-N
MW211.37 g/mol
LogP3.83
Rot. Bonds4

About 3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine

3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine (PubChem CID 81398667) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine
PubChem CID81398667
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine
SMILESC[C@H](NCCC(C)(C)C)c1cccs1
InChIInChI=1S/C12H21NS/c1-10(11-6-5-9-14-11)13-8-7-12(2,3)4/h5-6,9-10,13H,7-8H2,1-4H3/t10-/m0/s1
InChIKeyHMNQTSHHQGHZJW-JTQLQIEISA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine
CID 81398287
2-(1-thiophen-2-ylethylamino)ethanol
CID 43151185
N-(2-tert-butylsulfinylethyl)-1-thiophen-2-ylethanamine
CID 115721127
5,5,5-trifluoro-N-(1-thiophen-2-ylethyl)pentan-1-amine
CID 115516778
4-methyl-N-[(1S)-1-thiophen-2-ylethyl]pentan-1-amine
CID 83156028
3-fluoro-N-[(1R)-1-thiophen-2-ylethyl]propan-1-amine
CID 81408503
N-tert-butyl-3-(1-thiophen-2-ylethylamino)propanamide
CID 112688583
N-[(1R)-1-thiophen-2-ylethyl]but-3-yn-1-amine
CID 81408577
N-[(1R)-1-thiophen-2-ylethyl]heptan-1-amine
CID 81398404
3,3-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine
CID 61473830
(1S)-1-thiophen-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891288
1-thiophen-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 115710733

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine (CID 81398667) is 3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine is C[C@H](NCCC(C)(C)C)c1cccs1.
What is the InChIKey of 3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine?
The InChIKey is HMNQTSHHQGHZJW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NS/c1-10(11-6-5-9-14-11)13-8-7-12(2,3)4/h5-6,9-10,13H,7-8H2,1-4H3/t10-/m0/s1.
What are the key properties of 3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine?
3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine has a molecular weight of 211.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine is sourced from PubChem (CID 81398667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).