2,4-dimethyl-9-(octylamino)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-1-ol;hydrochloride

C23H38ClNO — CID 19833498

IUPAC2,4-dimethyl-9-(octylamino)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-1-ol;hydrochloride
SMILESCCCCCCCCNC1c2c(O)c(C)cc(C)c2C2CCCCC21.Cl
InChIInChI=1S/C23H37NO.ClH/c1-4-5-6-7-8-11-14-24-22-19-13-10-9-12-18(19)20-16(2)15-17(3)23(25)21(20)22;/h15,18-19,22,24-25H,4-14H2,1-3H3;1H
InChIKeyZQBDLFPJUQZNSH-UHFFFAOYSA-N
MW380.02 g/mol
LogP6.71
Rot. Bonds8

About 2,4-dimethyl-9-(octylamino)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-1-ol;hydrochloride

2,4-dimethyl-9-(octylamino)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-1-ol;hydrochloride (PubChem CID 19833498) has the molecular formula C23H38ClNO and a molecular weight of 380.02 g/mol. Its IUPAC name is 2,4-dimethyl-9-(octylamino)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-1-ol;hydrochloride.

Molecular Properties

Compound Name2,4-dimethyl-9-(octylamino)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-1-ol;hydrochloride
PubChem CID19833498
Molecular FormulaC23H38ClNO
Molecular Weight380.02 g/mol
Exact Mass379.26
IUPAC Name2,4-dimethyl-9-(octylamino)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-1-ol;hydrochloride
SMILESCCCCCCCCNC1c2c(O)c(C)cc(C)c2C2CCCCC21.Cl
InChIInChI=1S/C23H37NO.ClH/c1-4-5-6-7-8-11-14-24-22-19-13-10-9-12-18(19)20-16(2)15-17(3)23(25)21(20)22;/h15,18-19,22,24-25H,4-14H2,1-3H3;1H
InChIKeyZQBDLFPJUQZNSH-UHFFFAOYSA-N
XLogP6.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.02
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-9-(octylamino)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-1-ol;hydrochloride?
The IUPAC name of 2,4-dimethyl-9-(octylamino)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-1-ol;hydrochloride (CID 19833498) is 2,4-dimethyl-9-(octylamino)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-1-ol;hydrochloride.
What is the SMILES notation for 2,4-dimethyl-9-(octylamino)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-1-ol;hydrochloride?
The canonical SMILES for 2,4-dimethyl-9-(octylamino)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-1-ol;hydrochloride is CCCCCCCCNC1c2c(O)c(C)cc(C)c2C2CCCCC21.Cl.
What is the InChIKey of 2,4-dimethyl-9-(octylamino)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-1-ol;hydrochloride?
The InChIKey is ZQBDLFPJUQZNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO.ClH/c1-4-5-6-7-8-11-14-24-22-19-13-10-9-12-18(19)20-16(2)15-17(3)23(25)21(20)22;/h15,18-19,22,24-25H,4-14H2,1-3H3;1H.
What are the key properties of 2,4-dimethyl-9-(octylamino)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-1-ol;hydrochloride?
2,4-dimethyl-9-(octylamino)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-1-ol;hydrochloride has a molecular weight of 380.02 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-9-(octylamino)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-1-ol;hydrochloride is sourced from PubChem (CID 19833498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).