9,9,9a-trimethyl-1-(1-methylcyclohexa-2,4-dien-1-yl)-4,4a,5,6,7,8-hexahydro-3H-fluoren-2-amine

C23H33N — CID 71234837

IUPAC9,9,9a-trimethyl-1-(1-methylcyclohexa-2,4-dien-1-yl)-4,4a,5,6,7,8-hexahydro-3H-fluoren-2-amine
SMILESCC1(C2=C(N)CCC3C4=C(CCCC4)C(C)(C)C23C)C=CC=CC1
InChIInChI=1S/C23H33N/c1-21(2)17-11-7-6-10-16(17)18-12-13-19(24)20(23(18,21)4)22(3)14-8-5-9-15-22/h5,8-9,14,18H,6-7,10-13,15,24H2,1-4H3
InChIKeyMGEHODGQIFJHLK-UHFFFAOYSA-N
MW323.52 g/mol
LogP6.05
Rot. Bonds1

About 9,9,9a-trimethyl-1-(1-methylcyclohexa-2,4-dien-1-yl)-4,4a,5,6,7,8-hexahydro-3H-fluoren-2-amine

9,9,9a-trimethyl-1-(1-methylcyclohexa-2,4-dien-1-yl)-4,4a,5,6,7,8-hexahydro-3H-fluoren-2-amine (PubChem CID 71234837) has the molecular formula C23H33N and a molecular weight of 323.52 g/mol. Its IUPAC name is 9,9,9a-trimethyl-1-(1-methylcyclohexa-2,4-dien-1-yl)-4,4a,5,6,7,8-hexahydro-3H-fluoren-2-amine.

Molecular Properties

Compound Name9,9,9a-trimethyl-1-(1-methylcyclohexa-2,4-dien-1-yl)-4,4a,5,6,7,8-hexahydro-3H-fluoren-2-amine
PubChem CID71234837
Molecular FormulaC23H33N
Molecular Weight323.52 g/mol
Exact Mass323.26
IUPAC Name9,9,9a-trimethyl-1-(1-methylcyclohexa-2,4-dien-1-yl)-4,4a,5,6,7,8-hexahydro-3H-fluoren-2-amine
SMILESCC1(C2=C(N)CCC3C4=C(CCCC4)C(C)(C)C23C)C=CC=CC1
InChIInChI=1S/C23H33N/c1-21(2)17-11-7-6-10-16(17)18-12-13-19(24)20(23(18,21)4)22(3)14-8-5-9-15-22/h5,8-9,14,18H,6-7,10-13,15,24H2,1-4H3
InChIKeyMGEHODGQIFJHLK-UHFFFAOYSA-N
XLogP6.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.52
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,9,9a-trimethyl-1-(1-methylcyclohexa-2,4-dien-1-yl)-4,4a,5,6,7,8-hexahydro-3H-fluoren-2-amine?
The IUPAC name of 9,9,9a-trimethyl-1-(1-methylcyclohexa-2,4-dien-1-yl)-4,4a,5,6,7,8-hexahydro-3H-fluoren-2-amine (CID 71234837) is 9,9,9a-trimethyl-1-(1-methylcyclohexa-2,4-dien-1-yl)-4,4a,5,6,7,8-hexahydro-3H-fluoren-2-amine.
What is the SMILES notation for 9,9,9a-trimethyl-1-(1-methylcyclohexa-2,4-dien-1-yl)-4,4a,5,6,7,8-hexahydro-3H-fluoren-2-amine?
The canonical SMILES for 9,9,9a-trimethyl-1-(1-methylcyclohexa-2,4-dien-1-yl)-4,4a,5,6,7,8-hexahydro-3H-fluoren-2-amine is CC1(C2=C(N)CCC3C4=C(CCCC4)C(C)(C)C23C)C=CC=CC1.
What is the InChIKey of 9,9,9a-trimethyl-1-(1-methylcyclohexa-2,4-dien-1-yl)-4,4a,5,6,7,8-hexahydro-3H-fluoren-2-amine?
The InChIKey is MGEHODGQIFJHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N/c1-21(2)17-11-7-6-10-16(17)18-12-13-19(24)20(23(18,21)4)22(3)14-8-5-9-15-22/h5,8-9,14,18H,6-7,10-13,15,24H2,1-4H3.
What are the key properties of 9,9,9a-trimethyl-1-(1-methylcyclohexa-2,4-dien-1-yl)-4,4a,5,6,7,8-hexahydro-3H-fluoren-2-amine?
9,9,9a-trimethyl-1-(1-methylcyclohexa-2,4-dien-1-yl)-4,4a,5,6,7,8-hexahydro-3H-fluoren-2-amine has a molecular weight of 323.52 g/mol, XLogP of 6.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,9a-trimethyl-1-(1-methylcyclohexa-2,4-dien-1-yl)-4,4a,5,6,7,8-hexahydro-3H-fluoren-2-amine is sourced from PubChem (CID 71234837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).