1-[(E)-2-(cyclobutadienyl)ethenyl]pyrrolidine;N-methylbutan-1-amine

C15H26N2 — CID 143453585

IUPAC1-[(E)-2-(cyclobutadienyl)ethenyl]pyrrolidine;N-methylbutan-1-amine
SMILESC1=CC(/C=C/N2CCCC2)=C1.CCCCNC
InChIInChI=1S/C10H13N.C5H13N/c1-2-8-11(7-1)9-6-10-4-3-5-10;1-3-4-5-6-2/h3-6,9H,1-2,7-8H2;6H,3-5H2,1-2H3/b9-6+;
InChIKeyRNPZKFCREHGBNV-MLBSPLJJSA-N
MW234.39 g/mol
LogP3.10
Rot. Bonds5

About 1-[(E)-2-(cyclobutadienyl)ethenyl]pyrrolidine;N-methylbutan-1-amine

1-[(E)-2-(cyclobutadienyl)ethenyl]pyrrolidine;N-methylbutan-1-amine (PubChem CID 143453585) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 1-[(E)-2-(cyclobutadienyl)ethenyl]pyrrolidine;N-methylbutan-1-amine.

Molecular Properties

Compound Name1-[(E)-2-(cyclobutadienyl)ethenyl]pyrrolidine;N-methylbutan-1-amine
PubChem CID143453585
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name1-[(E)-2-(cyclobutadienyl)ethenyl]pyrrolidine;N-methylbutan-1-amine
SMILESC1=CC(/C=C/N2CCCC2)=C1.CCCCNC
InChIInChI=1S/C10H13N.C5H13N/c1-2-8-11(7-1)9-6-10-4-3-5-10;1-3-4-5-6-2/h3-6,9H,1-2,7-8H2;6H,3-5H2,1-2H3/b9-6+;
InChIKeyRNPZKFCREHGBNV-MLBSPLJJSA-N
XLogP3.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(cyclobutadienyl)ethenyl]pyrrolidine;N-methylbutan-1-amine?
The IUPAC name of 1-[(E)-2-(cyclobutadienyl)ethenyl]pyrrolidine;N-methylbutan-1-amine (CID 143453585) is 1-[(E)-2-(cyclobutadienyl)ethenyl]pyrrolidine;N-methylbutan-1-amine.
What is the SMILES notation for 1-[(E)-2-(cyclobutadienyl)ethenyl]pyrrolidine;N-methylbutan-1-amine?
The canonical SMILES for 1-[(E)-2-(cyclobutadienyl)ethenyl]pyrrolidine;N-methylbutan-1-amine is C1=CC(/C=C/N2CCCC2)=C1.CCCCNC.
What is the InChIKey of 1-[(E)-2-(cyclobutadienyl)ethenyl]pyrrolidine;N-methylbutan-1-amine?
The InChIKey is RNPZKFCREHGBNV-MLBSPLJJSA-N. The full InChI is InChI=1S/C10H13N.C5H13N/c1-2-8-11(7-1)9-6-10-4-3-5-10;1-3-4-5-6-2/h3-6,9H,1-2,7-8H2;6H,3-5H2,1-2H3/b9-6+;.
What are the key properties of 1-[(E)-2-(cyclobutadienyl)ethenyl]pyrrolidine;N-methylbutan-1-amine?
1-[(E)-2-(cyclobutadienyl)ethenyl]pyrrolidine;N-methylbutan-1-amine has a molecular weight of 234.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(cyclobutadienyl)ethenyl]pyrrolidine;N-methylbutan-1-amine is sourced from PubChem (CID 143453585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).