spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine

C20H21N — CID 67993750

IUPACspiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine
SMILESNc1cccc2cc3c(cc12)CCCC31CC2=CCC1C2
InChIInChI=1S/C20H21N/c21-19-5-1-3-14-11-18-15(10-17(14)19)4-2-8-20(18)12-13-6-7-16(20)9-13/h1,3,5-6,10-11,16H,2,4,7-9,12,21H2
InChIKeyHEIIEZBCOCKUQH-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.74
Rot. Bonds

About spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine

spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine (PubChem CID 67993750) has the molecular formula C20H21N and a molecular weight of 275.39 g/mol. Its IUPAC name is spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine.

Molecular Properties

Compound Namespiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine
PubChem CID67993750
Molecular FormulaC20H21N
Molecular Weight275.39 g/mol
Exact Mass275.17
IUPAC Namespiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine
SMILESNc1cccc2cc3c(cc12)CCCC31CC2=CCC1C2
InChIInChI=1S/C20H21N/c21-19-5-1-3-14-11-18-15(10-17(14)19)4-2-8-20(18)12-13-6-7-16(20)9-13/h1,3,5-6,10-11,16H,2,4,7-9,12,21H2
InChIKeyHEIIEZBCOCKUQH-UHFFFAOYSA-N
XLogP4.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-2-amine
CID 67994387
5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]
CID 173380793
spiro[6,8-dihydro-5H-anthracene-7,5'-bicyclo[2.2.1]hept-1-ene]-1-amine
CID 67993586
7-chlorospiro[2,3-dihydro-1H-naphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]
CID 67993476
6-cyclohexylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]
CID 173380570
6-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]
CID 173049280
5-chlorospiro[2,3-dihydro-1H-naphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]
CID 67993898
5-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]
CID 173380787
spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67142770
5-cyclohexylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67143992
5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993942
5-cyclohexylspiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67143994

Frequently Asked Questions

What is the IUPAC name of spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine?
The IUPAC name of spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine (CID 67993750) is spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine.
What is the SMILES notation for spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine?
The canonical SMILES for spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine is Nc1cccc2cc3c(cc12)CCCC31CC2=CCC1C2.
What is the InChIKey of spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine?
The InChIKey is HEIIEZBCOCKUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N/c21-19-5-1-3-14-11-18-15(10-17(14)19)4-2-8-20(18)12-13-6-7-16(20)9-13/h1,3,5-6,10-11,16H,2,4,7-9,12,21H2.
What are the key properties of spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine?
spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine has a molecular weight of 275.39 g/mol, XLogP of 4.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine is sourced from PubChem (CID 67993750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).