1-(4-methylcyclobut-2-en-1-yl)propan-1-imine

C8H13N — CID 121480638

IUPAC1-(4-methylcyclobut-2-en-1-yl)propan-1-imine
SMILES[H]/N=C(\CC)C1C=CC1C
InChIInChI=1S/C8H13N/c1-3-8(9)7-5-4-6(7)2/h4-7,9H,3H2,1-2H3/b9-8+
InChIKeyQPZXONLCXAYDLZ-CMDGGOBGSA-N
MW123.20 g/mol
LogP2.24
Rot. Bonds2

About 1-(4-methylcyclobut-2-en-1-yl)propan-1-imine

1-(4-methylcyclobut-2-en-1-yl)propan-1-imine (PubChem CID 121480638) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 1-(4-methylcyclobut-2-en-1-yl)propan-1-imine.

Molecular Properties

Compound Name1-(4-methylcyclobut-2-en-1-yl)propan-1-imine
PubChem CID121480638
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name1-(4-methylcyclobut-2-en-1-yl)propan-1-imine
SMILES[H]/N=C(\CC)C1C=CC1C
InChIInChI=1S/C8H13N/c1-3-8(9)7-5-4-6(7)2/h4-7,9H,3H2,1-2H3/b9-8+
InChIKeyQPZXONLCXAYDLZ-CMDGGOBGSA-N
XLogP2.24
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-methylcyclobut-2-en-1-yl)propan-1-imine?
The IUPAC name of 1-(4-methylcyclobut-2-en-1-yl)propan-1-imine (CID 121480638) is 1-(4-methylcyclobut-2-en-1-yl)propan-1-imine.
What is the SMILES notation for 1-(4-methylcyclobut-2-en-1-yl)propan-1-imine?
The canonical SMILES for 1-(4-methylcyclobut-2-en-1-yl)propan-1-imine is [H]/N=C(\CC)C1C=CC1C.
What is the InChIKey of 1-(4-methylcyclobut-2-en-1-yl)propan-1-imine?
The InChIKey is QPZXONLCXAYDLZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H13N/c1-3-8(9)7-5-4-6(7)2/h4-7,9H,3H2,1-2H3/b9-8+.
What are the key properties of 1-(4-methylcyclobut-2-en-1-yl)propan-1-imine?
1-(4-methylcyclobut-2-en-1-yl)propan-1-imine has a molecular weight of 123.20 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclobut-2-en-1-yl)propan-1-imine is sourced from PubChem (CID 121480638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).