3-methyl-N-prop-2-enylbut-2-en-1-imine

C8H13N — CID 86180749

IUPAC3-methyl-N-prop-2-enylbut-2-en-1-imine
SMILESC=CC/N=C/C=C(C)C
InChIInChI=1S/C8H13N/c1-4-6-9-7-5-8(2)3/h4-5,7H,1,6H2,2-3H3/b9-7+
InChIKeyVEZLYQZFQZTKAB-VQHVLOKHSA-N
MW123.20 g/mol
LogP2.21
Rot. Bonds3

About 3-methyl-N-prop-2-enylbut-2-en-1-imine

3-methyl-N-prop-2-enylbut-2-en-1-imine (PubChem CID 86180749) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 3-methyl-N-prop-2-enylbut-2-en-1-imine.

Molecular Properties

Compound Name3-methyl-N-prop-2-enylbut-2-en-1-imine
PubChem CID86180749
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name3-methyl-N-prop-2-enylbut-2-en-1-imine
SMILESC=CC/N=C/C=C(C)C
InChIInChI=1S/C8H13N/c1-4-6-9-7-5-8(2)3/h4-5,7H,1,6H2,2-3H3/b9-7+
InChIKeyVEZLYQZFQZTKAB-VQHVLOKHSA-N
XLogP2.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.21
H-Bond Donors ≤ 50
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 3-methyl-N-prop-2-enylbut-2-en-1-imine?
The IUPAC name of 3-methyl-N-prop-2-enylbut-2-en-1-imine (CID 86180749) is 3-methyl-N-prop-2-enylbut-2-en-1-imine.
What is the SMILES notation for 3-methyl-N-prop-2-enylbut-2-en-1-imine?
The canonical SMILES for 3-methyl-N-prop-2-enylbut-2-en-1-imine is C=CC/N=C/C=C(C)C.
What is the InChIKey of 3-methyl-N-prop-2-enylbut-2-en-1-imine?
The InChIKey is VEZLYQZFQZTKAB-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H13N/c1-4-6-9-7-5-8(2)3/h4-5,7H,1,6H2,2-3H3/b9-7+.
What are the key properties of 3-methyl-N-prop-2-enylbut-2-en-1-imine?
3-methyl-N-prop-2-enylbut-2-en-1-imine has a molecular weight of 123.20 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-prop-2-enylbut-2-en-1-imine is sourced from PubChem (CID 86180749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).