1-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-2-iminoethanamine

C20H26N2 — CID 134365330

IUPAC1-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-2-iminoethanamine
SMILES[H]/N=C/C(N)C1=CC(C2=CCCC=C2)CC(C2C=CC=CC2)C1
InChIInChI=1S/C20H26N2/c21-14-20(22)19-12-17(15-7-3-1-4-8-15)11-18(13-19)16-9-5-2-6-10-16/h1,3-5,7,9-10,13-15,17-18,20-21H,2,6,8,11-12,22H2/b21-14+
InChIKeyYAWTZPBIOSOHQB-KGENOOAVSA-N
MW294.44 g/mol
LogP4.32
Rot. Bonds4

About 1-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-2-iminoethanamine

1-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-2-iminoethanamine (PubChem CID 134365330) has the molecular formula C20H26N2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-2-iminoethanamine.

Molecular Properties

Compound Name1-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-2-iminoethanamine
PubChem CID134365330
Molecular FormulaC20H26N2
Molecular Weight294.44 g/mol
Exact Mass294.21
IUPAC Name1-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-2-iminoethanamine
SMILES[H]/N=C/C(N)C1=CC(C2=CCCC=C2)CC(C2C=CC=CC2)C1
InChIInChI=1S/C20H26N2/c21-14-20(22)19-12-17(15-7-3-1-4-8-15)11-18(13-19)16-9-5-2-6-10-16/h1,3-5,7,9-10,13-15,17-18,20-21H,2,6,8,11-12,22H2/b21-14+
InChIKeyYAWTZPBIOSOHQB-KGENOOAVSA-N
XLogP4.32
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-2-iminoethanamine?
The IUPAC name of 1-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-2-iminoethanamine (CID 134365330) is 1-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-2-iminoethanamine.
What is the SMILES notation for 1-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-2-iminoethanamine?
The canonical SMILES for 1-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-2-iminoethanamine is [H]/N=C/C(N)C1=CC(C2=CCCC=C2)CC(C2C=CC=CC2)C1.
What is the InChIKey of 1-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-2-iminoethanamine?
The InChIKey is YAWTZPBIOSOHQB-KGENOOAVSA-N. The full InChI is InChI=1S/C20H26N2/c21-14-20(22)19-12-17(15-7-3-1-4-8-15)11-18(13-19)16-9-5-2-6-10-16/h1,3-5,7,9-10,13-15,17-18,20-21H,2,6,8,11-12,22H2/b21-14+.
What are the key properties of 1-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-2-iminoethanamine?
1-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-2-iminoethanamine has a molecular weight of 294.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-2-iminoethanamine is sourced from PubChem (CID 134365330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).