N-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine

C27H33NO — CID 139297495

IUPACN-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine
SMILESCC1(C)C2=CC=CC(NC3CC=CC4OC5C=CC=CC5C34)C2C2=CCCCC21
InChIInChI=1S/C27H33NO/c1-27(2)19-11-5-3-9-17(19)25-20(27)12-7-13-21(25)28-22-14-8-16-24-26(22)18-10-4-6-15-23(18)29-24/h4,6-10,12-13,15-16,18-19,21-26,28H,3,5,11,14H2,1-2H3
InChIKeyZPAOAJHGUPNBLH-UHFFFAOYSA-N
MW387.57 g/mol
LogP5.28
Rot. Bonds2

About N-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine

N-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine (PubChem CID 139297495) has the molecular formula C27H33NO and a molecular weight of 387.57 g/mol. Its IUPAC name is N-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine.

Molecular Properties

Compound NameN-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine
PubChem CID139297495
Molecular FormulaC27H33NO
Molecular Weight387.57 g/mol
Exact Mass387.26
IUPAC NameN-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine
SMILESCC1(C)C2=CC=CC(NC3CC=CC4OC5C=CC=CC5C34)C2C2=CCCCC21
InChIInChI=1S/C27H33NO/c1-27(2)19-11-5-3-9-17(19)25-20(27)12-7-13-21(25)28-22-14-8-16-24-26(22)18-10-4-6-15-23(18)29-24/h4,6-10,12-13,15-16,18-19,21-26,28H,3,5,11,14H2,1-2H3
InChIKeyZPAOAJHGUPNBLH-UHFFFAOYSA-N
XLogP5.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine?
The IUPAC name of N-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine (CID 139297495) is N-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine.
What is the SMILES notation for N-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine?
The canonical SMILES for N-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine is CC1(C)C2=CC=CC(NC3CC=CC4OC5C=CC=CC5C34)C2C2=CCCCC21.
What is the InChIKey of N-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine?
The InChIKey is ZPAOAJHGUPNBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO/c1-27(2)19-11-5-3-9-17(19)25-20(27)12-7-13-21(25)28-22-14-8-16-24-26(22)18-10-4-6-15-23(18)29-24/h4,6-10,12-13,15-16,18-19,21-26,28H,3,5,11,14H2,1-2H3.
What are the key properties of N-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine?
N-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine has a molecular weight of 387.57 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine is sourced from PubChem (CID 139297495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).