4-[5-(4-aminobutyl)thiophen-2-yl]butan-1-amine

C12H22N2S — CID 10585375

IUPAC4-[5-(4-aminobutyl)thiophen-2-yl]butan-1-amine
SMILESNCCCCc1ccc(CCCCN)s1
InChIInChI=1S/C12H22N2S/c13-9-3-1-5-11-7-8-12(15-11)6-2-4-10-14/h7-8H,1-6,9-10,13-14H2
InChIKeyIGJBDWWXPLFLKK-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.31
Rot. Bonds8

About 4-[5-(4-aminobutyl)thiophen-2-yl]butan-1-amine

4-[5-(4-aminobutyl)thiophen-2-yl]butan-1-amine (PubChem CID 10585375) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 4-[5-(4-aminobutyl)thiophen-2-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-(4-aminobutyl)thiophen-2-yl]butan-1-amine
PubChem CID10585375
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name4-[5-(4-aminobutyl)thiophen-2-yl]butan-1-amine
SMILESNCCCCc1ccc(CCCCN)s1
InChIInChI=1S/C12H22N2S/c13-9-3-1-5-11-7-8-12(15-11)6-2-4-10-14/h7-8H,1-6,9-10,13-14H2
InChIKeyIGJBDWWXPLFLKK-UHFFFAOYSA-N
XLogP2.31
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[5-(4-aminobutyl)thiophen-2-yl]butan-1-amine?
The IUPAC name of 4-[5-(4-aminobutyl)thiophen-2-yl]butan-1-amine (CID 10585375) is 4-[5-(4-aminobutyl)thiophen-2-yl]butan-1-amine.
What is the SMILES notation for 4-[5-(4-aminobutyl)thiophen-2-yl]butan-1-amine?
The canonical SMILES for 4-[5-(4-aminobutyl)thiophen-2-yl]butan-1-amine is NCCCCc1ccc(CCCCN)s1.
What is the InChIKey of 4-[5-(4-aminobutyl)thiophen-2-yl]butan-1-amine?
The InChIKey is IGJBDWWXPLFLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c13-9-3-1-5-11-7-8-12(15-11)6-2-4-10-14/h7-8H,1-6,9-10,13-14H2.
What are the key properties of 4-[5-(4-aminobutyl)thiophen-2-yl]butan-1-amine?
4-[5-(4-aminobutyl)thiophen-2-yl]butan-1-amine has a molecular weight of 226.39 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-aminobutyl)thiophen-2-yl]butan-1-amine is sourced from PubChem (CID 10585375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).