3-(cyclobutadienyl)butan-1-amine

C8H13N — CID 67990051

IUPAC3-(cyclobutadienyl)butan-1-amine
SMILESCC(CCN)C1=CC=C1
InChIInChI=1S/C8H13N/c1-7(5-6-9)8-3-2-4-8/h2-4,7H,5-6,9H2,1H3
InChIKeyZZTYMPNLZASDCE-UHFFFAOYSA-N
MW123.20 g/mol
LogP1.47
Rot. Bonds3

About 3-(cyclobutadienyl)butan-1-amine

3-(cyclobutadienyl)butan-1-amine (PubChem CID 67990051) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 3-(cyclobutadienyl)butan-1-amine.

Molecular Properties

Compound Name3-(cyclobutadienyl)butan-1-amine
PubChem CID67990051
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name3-(cyclobutadienyl)butan-1-amine
SMILESCC(CCN)C1=CC=C1
InChIInChI=1S/C8H13N/c1-7(5-6-9)8-3-2-4-8/h2-4,7H,5-6,9H2,1H3
InChIKeyZZTYMPNLZASDCE-UHFFFAOYSA-N
XLogP1.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutadienyl)butan-1-amine?
The IUPAC name of 3-(cyclobutadienyl)butan-1-amine (CID 67990051) is 3-(cyclobutadienyl)butan-1-amine.
What is the SMILES notation for 3-(cyclobutadienyl)butan-1-amine?
The canonical SMILES for 3-(cyclobutadienyl)butan-1-amine is CC(CCN)C1=CC=C1.
What is the InChIKey of 3-(cyclobutadienyl)butan-1-amine?
The InChIKey is ZZTYMPNLZASDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-7(5-6-9)8-3-2-4-8/h2-4,7H,5-6,9H2,1H3.
What are the key properties of 3-(cyclobutadienyl)butan-1-amine?
3-(cyclobutadienyl)butan-1-amine has a molecular weight of 123.20 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutadienyl)butan-1-amine is sourced from PubChem (CID 67990051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).