2-ethoxy-N'-[(3-ethylthiophen-2-yl)methyl]butane-1,4-diamine

C13H24N2OS — CID 114227669

IUPAC2-ethoxy-N'-[(3-ethylthiophen-2-yl)methyl]butane-1,4-diamine
SMILESCCOC(CN)CCNCc1sccc1CC
InChIInChI=1S/C13H24N2OS/c1-3-11-6-8-17-13(11)10-15-7-5-12(9-14)16-4-2/h6,8,12,15H,3-5,7,9-10,14H2,1-2H3
InChIKeyJOQCBQXHWIHGJP-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.15
Rot. Bonds9

About 2-ethoxy-N'-[(3-ethylthiophen-2-yl)methyl]butane-1,4-diamine

2-ethoxy-N'-[(3-ethylthiophen-2-yl)methyl]butane-1,4-diamine (PubChem CID 114227669) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 2-ethoxy-N'-[(3-ethylthiophen-2-yl)methyl]butane-1,4-diamine.

Molecular Properties

Compound Name2-ethoxy-N'-[(3-ethylthiophen-2-yl)methyl]butane-1,4-diamine
PubChem CID114227669
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name2-ethoxy-N'-[(3-ethylthiophen-2-yl)methyl]butane-1,4-diamine
SMILESCCOC(CN)CCNCc1sccc1CC
InChIInChI=1S/C13H24N2OS/c1-3-11-6-8-17-13(11)10-15-7-5-12(9-14)16-4-2/h6,8,12,15H,3-5,7,9-10,14H2,1-2H3
InChIKeyJOQCBQXHWIHGJP-UHFFFAOYSA-N
XLogP2.15
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N'-[(3-ethylthiophen-2-yl)methyl]butane-1,4-diamine?
The IUPAC name of 2-ethoxy-N'-[(3-ethylthiophen-2-yl)methyl]butane-1,4-diamine (CID 114227669) is 2-ethoxy-N'-[(3-ethylthiophen-2-yl)methyl]butane-1,4-diamine.
What is the SMILES notation for 2-ethoxy-N'-[(3-ethylthiophen-2-yl)methyl]butane-1,4-diamine?
The canonical SMILES for 2-ethoxy-N'-[(3-ethylthiophen-2-yl)methyl]butane-1,4-diamine is CCOC(CN)CCNCc1sccc1CC.
What is the InChIKey of 2-ethoxy-N'-[(3-ethylthiophen-2-yl)methyl]butane-1,4-diamine?
The InChIKey is JOQCBQXHWIHGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-3-11-6-8-17-13(11)10-15-7-5-12(9-14)16-4-2/h6,8,12,15H,3-5,7,9-10,14H2,1-2H3.
What are the key properties of 2-ethoxy-N'-[(3-ethylthiophen-2-yl)methyl]butane-1,4-diamine?
2-ethoxy-N'-[(3-ethylthiophen-2-yl)methyl]butane-1,4-diamine has a molecular weight of 256.41 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N'-[(3-ethylthiophen-2-yl)methyl]butane-1,4-diamine is sourced from PubChem (CID 114227669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).