N-(1-cyclopropylethenyl)-3-methylbut-3-en-2-imine;ethane

C12H21N — CID 177243684

IUPACN-(1-cyclopropylethenyl)-3-methylbut-3-en-2-imine;ethane
SMILESC=C(C)/C(C)=N/C(=C)C1CC1.CC
InChIInChI=1S/C10H15N.C2H6/c1-7(2)8(3)11-9(4)10-5-6-10;1-2/h10H,1,4-6H2,2-3H3;1-2H3/b11-8+;
InChIKeyKDHYUYSCMKOVKZ-YGCVIUNWSA-N
MW179.31 g/mol
LogP3.97
Rot. Bonds3

About N-(1-cyclopropylethenyl)-3-methylbut-3-en-2-imine;ethane

N-(1-cyclopropylethenyl)-3-methylbut-3-en-2-imine;ethane (PubChem CID 177243684) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-(1-cyclopropylethenyl)-3-methylbut-3-en-2-imine;ethane.

Molecular Properties

Compound NameN-(1-cyclopropylethenyl)-3-methylbut-3-en-2-imine;ethane
PubChem CID177243684
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-(1-cyclopropylethenyl)-3-methylbut-3-en-2-imine;ethane
SMILESC=C(C)/C(C)=N/C(=C)C1CC1.CC
InChIInChI=1S/C10H15N.C2H6/c1-7(2)8(3)11-9(4)10-5-6-10;1-2/h10H,1,4-6H2,2-3H3;1-2H3/b11-8+;
InChIKeyKDHYUYSCMKOVKZ-YGCVIUNWSA-N
XLogP3.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.97
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-(1-cyclopropylethenyl)-3-methylbut-3-en-2-imine;ethane?
The IUPAC name of N-(1-cyclopropylethenyl)-3-methylbut-3-en-2-imine;ethane (CID 177243684) is N-(1-cyclopropylethenyl)-3-methylbut-3-en-2-imine;ethane.
What is the SMILES notation for N-(1-cyclopropylethenyl)-3-methylbut-3-en-2-imine;ethane?
The canonical SMILES for N-(1-cyclopropylethenyl)-3-methylbut-3-en-2-imine;ethane is C=C(C)/C(C)=N/C(=C)C1CC1.CC.
What is the InChIKey of N-(1-cyclopropylethenyl)-3-methylbut-3-en-2-imine;ethane?
The InChIKey is KDHYUYSCMKOVKZ-YGCVIUNWSA-N. The full InChI is InChI=1S/C10H15N.C2H6/c1-7(2)8(3)11-9(4)10-5-6-10;1-2/h10H,1,4-6H2,2-3H3;1-2H3/b11-8+;.
What are the key properties of N-(1-cyclopropylethenyl)-3-methylbut-3-en-2-imine;ethane?
N-(1-cyclopropylethenyl)-3-methylbut-3-en-2-imine;ethane has a molecular weight of 179.31 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethenyl)-3-methylbut-3-en-2-imine;ethane is sourced from PubChem (CID 177243684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).