N-ethyl-3-methylbut-3-en-2-imine

C7H13N — CID 123728361

IUPACN-ethyl-3-methylbut-3-en-2-imine
SMILESC=C(C)/C(C)=N/CC
InChIInChI=1S/C7H13N/c1-5-8-7(4)6(2)3/h2,5H2,1,3-4H3/b8-7+
InChIKeyYGINZGJXRYVDHY-BQYQJAHWSA-N
MW111.19 g/mol
LogP2.04
Rot. Bonds2

About N-ethyl-3-methylbut-3-en-2-imine

N-ethyl-3-methylbut-3-en-2-imine (PubChem CID 123728361) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is N-ethyl-3-methylbut-3-en-2-imine.

Molecular Properties

Compound NameN-ethyl-3-methylbut-3-en-2-imine
PubChem CID123728361
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC NameN-ethyl-3-methylbut-3-en-2-imine
SMILESC=C(C)/C(C)=N/CC
InChIInChI=1S/C7H13N/c1-5-8-7(4)6(2)3/h2,5H2,1,3-4H3/b8-7+
InChIKeyYGINZGJXRYVDHY-BQYQJAHWSA-N
XLogP2.04
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 ≤ 52.04
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-ethyl-3-methylbut-3-en-2-imine?
The IUPAC name of N-ethyl-3-methylbut-3-en-2-imine (CID 123728361) is N-ethyl-3-methylbut-3-en-2-imine.
What is the SMILES notation for N-ethyl-3-methylbut-3-en-2-imine?
The canonical SMILES for N-ethyl-3-methylbut-3-en-2-imine is C=C(C)/C(C)=N/CC.
What is the InChIKey of N-ethyl-3-methylbut-3-en-2-imine?
The InChIKey is YGINZGJXRYVDHY-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H13N/c1-5-8-7(4)6(2)3/h2,5H2,1,3-4H3/b8-7+.
What are the key properties of N-ethyl-3-methylbut-3-en-2-imine?
N-ethyl-3-methylbut-3-en-2-imine has a molecular weight of 111.19 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methylbut-3-en-2-imine is sourced from PubChem (CID 123728361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).