1-cyclobut-2-en-1-yl-1-iminopropan-2-amine

C7H12N2 — CID 130412839

IUPAC1-cyclobut-2-en-1-yl-1-iminopropan-2-amine
SMILES[H]/N=C(/C(C)N)C1C=CC1
InChIInChI=1S/C7H12N2/c1-5(8)7(9)6-3-2-4-6/h2-3,5-6,9H,4,8H2,1H3/b9-7-
InChIKeyIOGKMWRFCCXVNK-CLFYSBASSA-N
MW124.19 g/mol
LogP0.93
Rot. Bonds2

About 1-cyclobut-2-en-1-yl-1-iminopropan-2-amine

1-cyclobut-2-en-1-yl-1-iminopropan-2-amine (PubChem CID 130412839) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 1-cyclobut-2-en-1-yl-1-iminopropan-2-amine.

Molecular Properties

Compound Name1-cyclobut-2-en-1-yl-1-iminopropan-2-amine
PubChem CID130412839
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name1-cyclobut-2-en-1-yl-1-iminopropan-2-amine
SMILES[H]/N=C(/C(C)N)C1C=CC1
InChIInChI=1S/C7H12N2/c1-5(8)7(9)6-3-2-4-6/h2-3,5-6,9H,4,8H2,1H3/b9-7-
InChIKeyIOGKMWRFCCXVNK-CLFYSBASSA-N
XLogP0.93
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobut-2-en-1-yl-1-iminopropan-2-amine?
The IUPAC name of 1-cyclobut-2-en-1-yl-1-iminopropan-2-amine (CID 130412839) is 1-cyclobut-2-en-1-yl-1-iminopropan-2-amine.
What is the SMILES notation for 1-cyclobut-2-en-1-yl-1-iminopropan-2-amine?
The canonical SMILES for 1-cyclobut-2-en-1-yl-1-iminopropan-2-amine is [H]/N=C(/C(C)N)C1C=CC1.
What is the InChIKey of 1-cyclobut-2-en-1-yl-1-iminopropan-2-amine?
The InChIKey is IOGKMWRFCCXVNK-CLFYSBASSA-N. The full InChI is InChI=1S/C7H12N2/c1-5(8)7(9)6-3-2-4-6/h2-3,5-6,9H,4,8H2,1H3/b9-7-.
What are the key properties of 1-cyclobut-2-en-1-yl-1-iminopropan-2-amine?
1-cyclobut-2-en-1-yl-1-iminopropan-2-amine has a molecular weight of 124.19 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobut-2-en-1-yl-1-iminopropan-2-amine is sourced from PubChem (CID 130412839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).