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

C12H22N2S — CID 65386036

IUPACN-butan-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine
SMILESCCC(C)NC(CN)c1cc(C)sc1C
InChIInChI=1S/C12H22N2S/c1-5-8(2)14-12(7-13)11-6-9(3)15-10(11)4/h6,8,12,14H,5,7,13H2,1-4H3
InChIKeyHSSNUTPDDXHXTI-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.75
Rot. Bonds5

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

N-butan-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine (PubChem CID 65386036) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is N-butan-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-butan-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine
PubChem CID65386036
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC NameN-butan-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine
SMILESCCC(C)NC(CN)c1cc(C)sc1C
InChIInChI=1S/C12H22N2S/c1-5-8(2)14-12(7-13)11-6-9(3)15-10(11)4/h6,8,12,14H,5,7,13H2,1-4H3
InChIKeyHSSNUTPDDXHXTI-UHFFFAOYSA-N
XLogP2.75
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine?
The IUPAC name of N-butan-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine (CID 65386036) is N-butan-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine.
What is the SMILES notation for N-butan-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine?
The canonical SMILES for N-butan-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine is CCC(C)NC(CN)c1cc(C)sc1C.
What is the InChIKey of N-butan-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine?
The InChIKey is HSSNUTPDDXHXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-5-8(2)14-12(7-13)11-6-9(3)15-10(11)4/h6,8,12,14H,5,7,13H2,1-4H3.
What are the key properties of N-butan-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine?
N-butan-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine has a molecular weight of 226.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 65386036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).