3-(2-methanimidoylcyclobuta-1,3-dien-1-yl)cyclohexan-1-amine

C11H16N2 — CID 130467930

IUPAC3-(2-methanimidoylcyclobuta-1,3-dien-1-yl)cyclohexan-1-amine
SMILES[H]/N=C/C1=C(C2CCCC(N)C2)C=C1
InChIInChI=1S/C11H16N2/c12-7-9-4-5-11(9)8-2-1-3-10(13)6-8/h4-5,7-8,10,12H,1-3,6,13H2/b12-7+
InChIKeyYFYFKUUSDILOCY-KPKJPENVSA-N
MW176.26 g/mol
LogP2.02
Rot. Bonds2

About 3-(2-methanimidoylcyclobuta-1,3-dien-1-yl)cyclohexan-1-amine

3-(2-methanimidoylcyclobuta-1,3-dien-1-yl)cyclohexan-1-amine (PubChem CID 130467930) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-(2-methanimidoylcyclobuta-1,3-dien-1-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name3-(2-methanimidoylcyclobuta-1,3-dien-1-yl)cyclohexan-1-amine
PubChem CID130467930
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3-(2-methanimidoylcyclobuta-1,3-dien-1-yl)cyclohexan-1-amine
SMILES[H]/N=C/C1=C(C2CCCC(N)C2)C=C1
InChIInChI=1S/C11H16N2/c12-7-9-4-5-11(9)8-2-1-3-10(13)6-8/h4-5,7-8,10,12H,1-3,6,13H2/b12-7+
InChIKeyYFYFKUUSDILOCY-KPKJPENVSA-N
XLogP2.02
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methanimidoylcyclobuta-1,3-dien-1-yl)cyclohexan-1-amine?
The IUPAC name of 3-(2-methanimidoylcyclobuta-1,3-dien-1-yl)cyclohexan-1-amine (CID 130467930) is 3-(2-methanimidoylcyclobuta-1,3-dien-1-yl)cyclohexan-1-amine.
What is the SMILES notation for 3-(2-methanimidoylcyclobuta-1,3-dien-1-yl)cyclohexan-1-amine?
The canonical SMILES for 3-(2-methanimidoylcyclobuta-1,3-dien-1-yl)cyclohexan-1-amine is [H]/N=C/C1=C(C2CCCC(N)C2)C=C1.
What is the InChIKey of 3-(2-methanimidoylcyclobuta-1,3-dien-1-yl)cyclohexan-1-amine?
The InChIKey is YFYFKUUSDILOCY-KPKJPENVSA-N. The full InChI is InChI=1S/C11H16N2/c12-7-9-4-5-11(9)8-2-1-3-10(13)6-8/h4-5,7-8,10,12H,1-3,6,13H2/b12-7+.
What are the key properties of 3-(2-methanimidoylcyclobuta-1,3-dien-1-yl)cyclohexan-1-amine?
3-(2-methanimidoylcyclobuta-1,3-dien-1-yl)cyclohexan-1-amine has a molecular weight of 176.26 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methanimidoylcyclobuta-1,3-dien-1-yl)cyclohexan-1-amine is sourced from PubChem (CID 130467930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).