1-[(1S)-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]ethanimine

C11H15N — CID 143694607

IUPAC1-[(1S)-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]ethanimine
SMILES[H]/N=C(\C)[C@@H]1C=CC(C(=C)C)=CC1
InChIInChI=1S/C11H15N/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-6,11-12H,1,7H2,2-3H3/b12-9+/t11-/m1/s1
InChIKeyNFFGTRKXKPDAGQ-LWMMSDEHSA-N
MW161.25 g/mol
LogP3.10
Rot. Bonds2

About 1-[(1S)-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]ethanimine

1-[(1S)-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]ethanimine (PubChem CID 143694607) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 1-[(1S)-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]ethanimine.

Molecular Properties

Compound Name1-[(1S)-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]ethanimine
PubChem CID143694607
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name1-[(1S)-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]ethanimine
SMILES[H]/N=C(\C)[C@@H]1C=CC(C(=C)C)=CC1
InChIInChI=1S/C11H15N/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-6,11-12H,1,7H2,2-3H3/b12-9+/t11-/m1/s1
InChIKeyNFFGTRKXKPDAGQ-LWMMSDEHSA-N
XLogP3.10
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 53.10
H-Bond Donors ≤ 51
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 1-[(1S)-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]ethanimine?
The IUPAC name of 1-[(1S)-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]ethanimine (CID 143694607) is 1-[(1S)-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]ethanimine.
What is the SMILES notation for 1-[(1S)-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]ethanimine?
The canonical SMILES for 1-[(1S)-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]ethanimine is [H]/N=C(\C)[C@@H]1C=CC(C(=C)C)=CC1.
What is the InChIKey of 1-[(1S)-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]ethanimine?
The InChIKey is NFFGTRKXKPDAGQ-LWMMSDEHSA-N. The full InChI is InChI=1S/C11H15N/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-6,11-12H,1,7H2,2-3H3/b12-9+/t11-/m1/s1.
What are the key properties of 1-[(1S)-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]ethanimine?
1-[(1S)-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]ethanimine has a molecular weight of 161.25 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]ethanimine is sourced from PubChem (CID 143694607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).