2-but-3-en-2-yl-4,8a-dimethyl-9-(methylamino)-4b,5,6,7,8,9-hexahydrofluoren-1-ol;hydrochloride

C20H30ClNO — CID 19833506

IUPAC2-but-3-en-2-yl-4,8a-dimethyl-9-(methylamino)-4b,5,6,7,8,9-hexahydrofluoren-1-ol;hydrochloride
SMILESC=CC(C)c1cc(C)c2c(c1O)C(NC)C1(C)CCCCC21.Cl
InChIInChI=1S/C20H29NO.ClH/c1-6-12(2)14-11-13(3)16-15-9-7-8-10-20(15,4)19(21-5)17(16)18(14)22;/h6,11-12,15,19,21-22H,1,7-10H2,2-5H3;1H
InChIKeyBBFDRERZMFMZTE-UHFFFAOYSA-N
MW335.92 g/mol
LogP5.35
Rot. Bonds3

About 2-but-3-en-2-yl-4,8a-dimethyl-9-(methylamino)-4b,5,6,7,8,9-hexahydrofluoren-1-ol;hydrochloride

2-but-3-en-2-yl-4,8a-dimethyl-9-(methylamino)-4b,5,6,7,8,9-hexahydrofluoren-1-ol;hydrochloride (PubChem CID 19833506) has the molecular formula C20H30ClNO and a molecular weight of 335.92 g/mol. Its IUPAC name is 2-but-3-en-2-yl-4,8a-dimethyl-9-(methylamino)-4b,5,6,7,8,9-hexahydrofluoren-1-ol;hydrochloride.

Molecular Properties

Compound Name2-but-3-en-2-yl-4,8a-dimethyl-9-(methylamino)-4b,5,6,7,8,9-hexahydrofluoren-1-ol;hydrochloride
PubChem CID19833506
Molecular FormulaC20H30ClNO
Molecular Weight335.92 g/mol
Exact Mass335.20
IUPAC Name2-but-3-en-2-yl-4,8a-dimethyl-9-(methylamino)-4b,5,6,7,8,9-hexahydrofluoren-1-ol;hydrochloride
SMILESC=CC(C)c1cc(C)c2c(c1O)C(NC)C1(C)CCCCC21.Cl
InChIInChI=1S/C20H29NO.ClH/c1-6-12(2)14-11-13(3)16-15-9-7-8-10-20(15,4)19(21-5)17(16)18(14)22;/h6,11-12,15,19,21-22H,1,7-10H2,2-5H3;1H
InChIKeyBBFDRERZMFMZTE-UHFFFAOYSA-N
XLogP5.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.92
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-yl-4,8a-dimethyl-9-(methylamino)-4b,5,6,7,8,9-hexahydrofluoren-1-ol;hydrochloride?
The IUPAC name of 2-but-3-en-2-yl-4,8a-dimethyl-9-(methylamino)-4b,5,6,7,8,9-hexahydrofluoren-1-ol;hydrochloride (CID 19833506) is 2-but-3-en-2-yl-4,8a-dimethyl-9-(methylamino)-4b,5,6,7,8,9-hexahydrofluoren-1-ol;hydrochloride.
What is the SMILES notation for 2-but-3-en-2-yl-4,8a-dimethyl-9-(methylamino)-4b,5,6,7,8,9-hexahydrofluoren-1-ol;hydrochloride?
The canonical SMILES for 2-but-3-en-2-yl-4,8a-dimethyl-9-(methylamino)-4b,5,6,7,8,9-hexahydrofluoren-1-ol;hydrochloride is C=CC(C)c1cc(C)c2c(c1O)C(NC)C1(C)CCCCC21.Cl.
What is the InChIKey of 2-but-3-en-2-yl-4,8a-dimethyl-9-(methylamino)-4b,5,6,7,8,9-hexahydrofluoren-1-ol;hydrochloride?
The InChIKey is BBFDRERZMFMZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO.ClH/c1-6-12(2)14-11-13(3)16-15-9-7-8-10-20(15,4)19(21-5)17(16)18(14)22;/h6,11-12,15,19,21-22H,1,7-10H2,2-5H3;1H.
What are the key properties of 2-but-3-en-2-yl-4,8a-dimethyl-9-(methylamino)-4b,5,6,7,8,9-hexahydrofluoren-1-ol;hydrochloride?
2-but-3-en-2-yl-4,8a-dimethyl-9-(methylamino)-4b,5,6,7,8,9-hexahydrofluoren-1-ol;hydrochloride has a molecular weight of 335.92 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-yl-4,8a-dimethyl-9-(methylamino)-4b,5,6,7,8,9-hexahydrofluoren-1-ol;hydrochloride is sourced from PubChem (CID 19833506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).