N-[2-(2,5-dimethylthiophen-3-yl)ethyl]-2-methylbutan-1-amine

C13H23NS — CID 115887531

IUPACN-[2-(2,5-dimethylthiophen-3-yl)ethyl]-2-methylbutan-1-amine
SMILESCCC(C)CNCCc1cc(C)sc1C
InChIInChI=1S/C13H23NS/c1-5-10(2)9-14-7-6-13-8-11(3)15-12(13)4/h8,10,14H,5-7,9H2,1-4H3
InChIKeyVRUKIMASEWPHBG-UHFFFAOYSA-N
MW225.40 g/mol
LogP3.54
Rot. Bonds6

About N-[2-(2,5-dimethylthiophen-3-yl)ethyl]-2-methylbutan-1-amine

N-[2-(2,5-dimethylthiophen-3-yl)ethyl]-2-methylbutan-1-amine (PubChem CID 115887531) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is N-[2-(2,5-dimethylthiophen-3-yl)ethyl]-2-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(2,5-dimethylthiophen-3-yl)ethyl]-2-methylbutan-1-amine
PubChem CID115887531
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC NameN-[2-(2,5-dimethylthiophen-3-yl)ethyl]-2-methylbutan-1-amine
SMILESCCC(C)CNCCc1cc(C)sc1C
InChIInChI=1S/C13H23NS/c1-5-10(2)9-14-7-6-13-8-11(3)15-12(13)4/h8,10,14H,5-7,9H2,1-4H3
InChIKeyVRUKIMASEWPHBG-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,5-dimethylthiophen-3-yl)ethyl]propan-1-amine
CID 64865985
N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-2-methylbutan-1-amine
CID 115887925
5-(2,5-dimethylthiophen-3-yl)-3-methylpentan-1-amine
CID 65300528
N-[2-(2,5-dimethylthiophen-3-yl)ethyl]hex-5-en-2-amine
CID 104582453
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 79763664
N-[(2,5-dimethylthiophen-3-yl)methyl]-3-ethylpentan-2-amine
CID 63842249
N'-[2-(2-methylbutylamino)ethyl]-N-[2-[2-(2-methylbutylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 87768020
4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol
CID 64911526
1-(2,5-dimethylthiophen-3-yl)butan-2-ol
CID 145366912
2-(2,4-dichlorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 63422918
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylbutan-1-amine
CID 115887745
3-[2-(2-methylbutylamino)ethyl]aniline
CID 65347855

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylthiophen-3-yl)ethyl]-2-methylbutan-1-amine?
The IUPAC name of N-[2-(2,5-dimethylthiophen-3-yl)ethyl]-2-methylbutan-1-amine (CID 115887531) is N-[2-(2,5-dimethylthiophen-3-yl)ethyl]-2-methylbutan-1-amine.
What is the SMILES notation for N-[2-(2,5-dimethylthiophen-3-yl)ethyl]-2-methylbutan-1-amine?
The canonical SMILES for N-[2-(2,5-dimethylthiophen-3-yl)ethyl]-2-methylbutan-1-amine is CCC(C)CNCCc1cc(C)sc1C.
What is the InChIKey of N-[2-(2,5-dimethylthiophen-3-yl)ethyl]-2-methylbutan-1-amine?
The InChIKey is VRUKIMASEWPHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-5-10(2)9-14-7-6-13-8-11(3)15-12(13)4/h8,10,14H,5-7,9H2,1-4H3.
What are the key properties of N-[2-(2,5-dimethylthiophen-3-yl)ethyl]-2-methylbutan-1-amine?
N-[2-(2,5-dimethylthiophen-3-yl)ethyl]-2-methylbutan-1-amine has a molecular weight of 225.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylthiophen-3-yl)ethyl]-2-methylbutan-1-amine is sourced from PubChem (CID 115887531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).