1-(4-ethoxycyclohexa-2,4-dien-1-yl)propan-1-imine

C11H17NO — CID 129035990

IUPAC1-(4-ethoxycyclohexa-2,4-dien-1-yl)propan-1-imine
SMILES[H]/N=C(\CC)C1C=CC(OCC)=CC1
InChIInChI=1S/C11H17NO/c1-3-11(12)9-5-7-10(8-6-9)13-4-2/h5,7-9,12H,3-4,6H2,1-2H3/b12-11+
InChIKeyJFYLDNIALMYPQW-VAWYXSNFSA-N
MW179.26 g/mol
LogP2.91
Rot. Bonds4

About 1-(4-ethoxycyclohexa-2,4-dien-1-yl)propan-1-imine

1-(4-ethoxycyclohexa-2,4-dien-1-yl)propan-1-imine (PubChem CID 129035990) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(4-ethoxycyclohexa-2,4-dien-1-yl)propan-1-imine.

Molecular Properties

Compound Name1-(4-ethoxycyclohexa-2,4-dien-1-yl)propan-1-imine
PubChem CID129035990
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(4-ethoxycyclohexa-2,4-dien-1-yl)propan-1-imine
SMILES[H]/N=C(\CC)C1C=CC(OCC)=CC1
InChIInChI=1S/C11H17NO/c1-3-11(12)9-5-7-10(8-6-9)13-4-2/h5,7-9,12H,3-4,6H2,1-2H3/b12-11+
InChIKeyJFYLDNIALMYPQW-VAWYXSNFSA-N
XLogP2.91
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(4-ethoxycyclohexa-2,4-dien-1-yl)propan-1-imine?
The IUPAC name of 1-(4-ethoxycyclohexa-2,4-dien-1-yl)propan-1-imine (CID 129035990) is 1-(4-ethoxycyclohexa-2,4-dien-1-yl)propan-1-imine.
What is the SMILES notation for 1-(4-ethoxycyclohexa-2,4-dien-1-yl)propan-1-imine?
The canonical SMILES for 1-(4-ethoxycyclohexa-2,4-dien-1-yl)propan-1-imine is [H]/N=C(\CC)C1C=CC(OCC)=CC1.
What is the InChIKey of 1-(4-ethoxycyclohexa-2,4-dien-1-yl)propan-1-imine?
The InChIKey is JFYLDNIALMYPQW-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-11(12)9-5-7-10(8-6-9)13-4-2/h5,7-9,12H,3-4,6H2,1-2H3/b12-11+.
What are the key properties of 1-(4-ethoxycyclohexa-2,4-dien-1-yl)propan-1-imine?
1-(4-ethoxycyclohexa-2,4-dien-1-yl)propan-1-imine has a molecular weight of 179.26 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxycyclohexa-2,4-dien-1-yl)propan-1-imine is sourced from PubChem (CID 129035990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).