N-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine

C12H18N2S — CID 114415852

IUPACN-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine
SMILESC#CC(C)NC(CN)c1cc(C)sc1C
InChIInChI=1S/C12H18N2S/c1-5-8(2)14-12(7-13)11-6-9(3)15-10(11)4/h1,6,8,12,14H,7,13H2,2-4H3
InChIKeyRLGUMUCZAMFZIV-UHFFFAOYSA-N
MW222.36 g/mol
LogP1.98
Rot. Bonds4

About N-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine

N-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine (PubChem CID 114415852) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is N-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine
PubChem CID114415852
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC NameN-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine
SMILESC#CC(C)NC(CN)c1cc(C)sc1C
InChIInChI=1S/C12H18N2S/c1-5-8(2)14-12(7-13)11-6-9(3)15-10(11)4/h1,6,8,12,14H,7,13H2,2-4H3
InChIKeyRLGUMUCZAMFZIV-UHFFFAOYSA-N
XLogP1.98
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzyl(1-(thiophen-2-yl)propan-2-yl)amine
CID 4868418
N-[(3-methylthiophen-2-yl)methyl]cyclohexanamine
CID 4721499
2-[[(1-Phenylethyl)amino]methyl]-5-methylthiophene
CID 4715520
N,N-Dimethyl-N'-[(3-methyl-2-thienyl)methyl]-1,2-ethanediamine
CID 4720499
N~2~-[(2,5-dimethyl-3-thienyl)methyl]-L-alaninamide
CID 39834683
2-Thiophen-2-yl-1,4,7,10-tetrazacyclododecane
CID 44453742
1-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-N,N-dimethylpiperidin-4-amine
CID 75428556
1-(2,5-Dimethylthiophen-3-yl)ethan-1-amine
CID 3614460
n-((3-Methylthiophen-2-yl)methyl)heptan-2-amine
CID 16259083
2-methyl-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 961341
2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-amine
CID 16789654
N,N'-diisopropyl-2,5-dimethyl-3,4-thiophenedimethylamine
CID 746494

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine?
The IUPAC name of N-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine (CID 114415852) is N-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine.
What is the SMILES notation for N-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine?
The canonical SMILES for N-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine is C#CC(C)NC(CN)c1cc(C)sc1C.
What is the InChIKey of N-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine?
The InChIKey is RLGUMUCZAMFZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-5-8(2)14-12(7-13)11-6-9(3)15-10(11)4/h1,6,8,12,14H,7,13H2,2-4H3.
What are the key properties of N-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine?
N-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine has a molecular weight of 222.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 114415852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).