N-(3-methylbut-1-en-2-yl)ethanimine

C7H13N — CID 138718896

IUPACN-(3-methylbut-1-en-2-yl)ethanimine
SMILESC=C(/N=C/C)C(C)C
InChIInChI=1S/C7H13N/c1-5-8-7(4)6(2)3/h5-6H,4H2,1-3H3/b8-5+
InChIKeyPLZMIRXHQJVUMQ-VMPITWQZSA-N
MW111.19 g/mol
LogP2.25
Rot. Bonds2

About N-(3-methylbut-1-en-2-yl)ethanimine

N-(3-methylbut-1-en-2-yl)ethanimine (PubChem CID 138718896) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is N-(3-methylbut-1-en-2-yl)ethanimine.

Molecular Properties

Compound NameN-(3-methylbut-1-en-2-yl)ethanimine
PubChem CID138718896
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC NameN-(3-methylbut-1-en-2-yl)ethanimine
SMILESC=C(/N=C/C)C(C)C
InChIInChI=1S/C7H13N/c1-5-8-7(4)6(2)3/h5-6H,4H2,1-3H3/b8-5+
InChIKeyPLZMIRXHQJVUMQ-VMPITWQZSA-N
XLogP2.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-(3-methylbut-1-en-2-yl)ethanimine?
The IUPAC name of N-(3-methylbut-1-en-2-yl)ethanimine (CID 138718896) is N-(3-methylbut-1-en-2-yl)ethanimine.
What is the SMILES notation for N-(3-methylbut-1-en-2-yl)ethanimine?
The canonical SMILES for N-(3-methylbut-1-en-2-yl)ethanimine is C=C(/N=C/C)C(C)C.
What is the InChIKey of N-(3-methylbut-1-en-2-yl)ethanimine?
The InChIKey is PLZMIRXHQJVUMQ-VMPITWQZSA-N. The full InChI is InChI=1S/C7H13N/c1-5-8-7(4)6(2)3/h5-6H,4H2,1-3H3/b8-5+.
What are the key properties of N-(3-methylbut-1-en-2-yl)ethanimine?
N-(3-methylbut-1-en-2-yl)ethanimine has a molecular weight of 111.19 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-1-en-2-yl)ethanimine is sourced from PubChem (CID 138718896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).