[2-ethyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine

C13H19N — CID 88562249

IUPAC[2-ethyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine
SMILES[H]/N=C/C1=C(CC)C(C)(/C=C\C)CC=C1
InChIInChI=1S/C13H19N/c1-4-8-13(3)9-6-7-11(10-14)12(13)5-2/h4,6-8,10,14H,5,9H2,1-3H3/b8-4-,14-10+
InChIKeyPTEIHOBBNCAZCQ-PZIMUTROSA-N
MW189.30 g/mol
LogP3.88
Rot. Bonds3

About [2-ethyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine

[2-ethyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine (PubChem CID 88562249) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is [2-ethyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine.

Molecular Properties

Compound Name[2-ethyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine
PubChem CID88562249
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name[2-ethyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine
SMILES[H]/N=C/C1=C(CC)C(C)(/C=C\C)CC=C1
InChIInChI=1S/C13H19N/c1-4-8-13(3)9-6-7-11(10-14)12(13)5-2/h4,6-8,10,14H,5,9H2,1-3H3/b8-4-,14-10+
InChIKeyPTEIHOBBNCAZCQ-PZIMUTROSA-N
XLogP3.88
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.88
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 [2-ethyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine?
The IUPAC name of [2-ethyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine (CID 88562249) is [2-ethyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine.
What is the SMILES notation for [2-ethyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine?
The canonical SMILES for [2-ethyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine is [H]/N=C/C1=C(CC)C(C)(/C=C\C)CC=C1.
What is the InChIKey of [2-ethyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine?
The InChIKey is PTEIHOBBNCAZCQ-PZIMUTROSA-N. The full InChI is InChI=1S/C13H19N/c1-4-8-13(3)9-6-7-11(10-14)12(13)5-2/h4,6-8,10,14H,5,9H2,1-3H3/b8-4-,14-10+.
What are the key properties of [2-ethyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine?
[2-ethyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine has a molecular weight of 189.30 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine is sourced from PubChem (CID 88562249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).