8-(4-phenylcyclohexen-1-yl)-7-azabicyclo[4.2.0]octa-1,5-dien-7-amine

C19H22N2 — CID 90051248

IUPAC8-(4-phenylcyclohexen-1-yl)-7-azabicyclo[4.2.0]octa-1,5-dien-7-amine
SMILESNN1C2=CCCC=C2C1C1=CCC(c2ccccc2)CC1
InChIInChI=1S/C19H22N2/c20-21-18-9-5-4-8-17(18)19(21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-3,6-9,12,15,19H,4-5,10-11,13,20H2
InChIKeyGXPBGVNTJSTPQF-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.04
Rot. Bonds2

About 8-(4-phenylcyclohexen-1-yl)-7-azabicyclo[4.2.0]octa-1,5-dien-7-amine

8-(4-phenylcyclohexen-1-yl)-7-azabicyclo[4.2.0]octa-1,5-dien-7-amine (PubChem CID 90051248) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 8-(4-phenylcyclohexen-1-yl)-7-azabicyclo[4.2.0]octa-1,5-dien-7-amine.

Molecular Properties

Compound Name8-(4-phenylcyclohexen-1-yl)-7-azabicyclo[4.2.0]octa-1,5-dien-7-amine
PubChem CID90051248
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name8-(4-phenylcyclohexen-1-yl)-7-azabicyclo[4.2.0]octa-1,5-dien-7-amine
SMILESNN1C2=CCCC=C2C1C1=CCC(c2ccccc2)CC1
InChIInChI=1S/C19H22N2/c20-21-18-9-5-4-8-17(18)19(21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-3,6-9,12,15,19H,4-5,10-11,13,20H2
InChIKeyGXPBGVNTJSTPQF-UHFFFAOYSA-N
XLogP4.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-phenylcyclohexen-1-yl)-7-azabicyclo[4.2.0]octa-1,5-dien-7-amine?
The IUPAC name of 8-(4-phenylcyclohexen-1-yl)-7-azabicyclo[4.2.0]octa-1,5-dien-7-amine (CID 90051248) is 8-(4-phenylcyclohexen-1-yl)-7-azabicyclo[4.2.0]octa-1,5-dien-7-amine.
What is the SMILES notation for 8-(4-phenylcyclohexen-1-yl)-7-azabicyclo[4.2.0]octa-1,5-dien-7-amine?
The canonical SMILES for 8-(4-phenylcyclohexen-1-yl)-7-azabicyclo[4.2.0]octa-1,5-dien-7-amine is NN1C2=CCCC=C2C1C1=CCC(c2ccccc2)CC1.
What is the InChIKey of 8-(4-phenylcyclohexen-1-yl)-7-azabicyclo[4.2.0]octa-1,5-dien-7-amine?
The InChIKey is GXPBGVNTJSTPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c20-21-18-9-5-4-8-17(18)19(21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-3,6-9,12,15,19H,4-5,10-11,13,20H2.
What are the key properties of 8-(4-phenylcyclohexen-1-yl)-7-azabicyclo[4.2.0]octa-1,5-dien-7-amine?
8-(4-phenylcyclohexen-1-yl)-7-azabicyclo[4.2.0]octa-1,5-dien-7-amine has a molecular weight of 278.40 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-phenylcyclohexen-1-yl)-7-azabicyclo[4.2.0]octa-1,5-dien-7-amine is sourced from PubChem (CID 90051248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).