2-(7-ethyl-9,9-dimethyl-4a,4b,5,6,8a,9a-hexahydrofluoren-2-yl)cyclohexa-1,3-dien-1-amine

C23H31N — CID 71114366

IUPAC2-(7-ethyl-9,9-dimethyl-4a,4b,5,6,8a,9a-hexahydrofluoren-2-yl)cyclohexa-1,3-dien-1-amine
SMILESCCC1=CC2C(CC1)C1C=CC(C3=C(N)CCC=C3)=CC1C2(C)C
InChIInChI=1S/C23H31N/c1-4-15-9-11-18-19-12-10-16(17-7-5-6-8-22(17)24)14-21(19)23(2,3)20(18)13-15/h5,7,10,12-14,18-21H,4,6,8-9,11,24H2,1-3H3
InChIKeyQCMXOOVNXHNHBB-UHFFFAOYSA-N
MW321.51 g/mol
LogP5.68
Rot. Bonds2

About 2-(7-ethyl-9,9-dimethyl-4a,4b,5,6,8a,9a-hexahydrofluoren-2-yl)cyclohexa-1,3-dien-1-amine

2-(7-ethyl-9,9-dimethyl-4a,4b,5,6,8a,9a-hexahydrofluoren-2-yl)cyclohexa-1,3-dien-1-amine (PubChem CID 71114366) has the molecular formula C23H31N and a molecular weight of 321.51 g/mol. Its IUPAC name is 2-(7-ethyl-9,9-dimethyl-4a,4b,5,6,8a,9a-hexahydrofluoren-2-yl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2-(7-ethyl-9,9-dimethyl-4a,4b,5,6,8a,9a-hexahydrofluoren-2-yl)cyclohexa-1,3-dien-1-amine
PubChem CID71114366
Molecular FormulaC23H31N
Molecular Weight321.51 g/mol
Exact Mass321.25
IUPAC Name2-(7-ethyl-9,9-dimethyl-4a,4b,5,6,8a,9a-hexahydrofluoren-2-yl)cyclohexa-1,3-dien-1-amine
SMILESCCC1=CC2C(CC1)C1C=CC(C3=C(N)CCC=C3)=CC1C2(C)C
InChIInChI=1S/C23H31N/c1-4-15-9-11-18-19-12-10-16(17-7-5-6-8-22(17)24)14-21(19)23(2,3)20(18)13-15/h5,7,10,12-14,18-21H,4,6,8-9,11,24H2,1-3H3
InChIKeyQCMXOOVNXHNHBB-UHFFFAOYSA-N
XLogP5.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 55.68
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 2-(7-ethyl-9,9-dimethyl-4a,4b,5,6,8a,9a-hexahydrofluoren-2-yl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 2-(7-ethyl-9,9-dimethyl-4a,4b,5,6,8a,9a-hexahydrofluoren-2-yl)cyclohexa-1,3-dien-1-amine (CID 71114366) is 2-(7-ethyl-9,9-dimethyl-4a,4b,5,6,8a,9a-hexahydrofluoren-2-yl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2-(7-ethyl-9,9-dimethyl-4a,4b,5,6,8a,9a-hexahydrofluoren-2-yl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2-(7-ethyl-9,9-dimethyl-4a,4b,5,6,8a,9a-hexahydrofluoren-2-yl)cyclohexa-1,3-dien-1-amine is CCC1=CC2C(CC1)C1C=CC(C3=C(N)CCC=C3)=CC1C2(C)C.
What is the InChIKey of 2-(7-ethyl-9,9-dimethyl-4a,4b,5,6,8a,9a-hexahydrofluoren-2-yl)cyclohexa-1,3-dien-1-amine?
The InChIKey is QCMXOOVNXHNHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N/c1-4-15-9-11-18-19-12-10-16(17-7-5-6-8-22(17)24)14-21(19)23(2,3)20(18)13-15/h5,7,10,12-14,18-21H,4,6,8-9,11,24H2,1-3H3.
What are the key properties of 2-(7-ethyl-9,9-dimethyl-4a,4b,5,6,8a,9a-hexahydrofluoren-2-yl)cyclohexa-1,3-dien-1-amine?
2-(7-ethyl-9,9-dimethyl-4a,4b,5,6,8a,9a-hexahydrofluoren-2-yl)cyclohexa-1,3-dien-1-amine has a molecular weight of 321.51 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-9,9-dimethyl-4a,4b,5,6,8a,9a-hexahydrofluoren-2-yl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 71114366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).