2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-[(4-fluorophenyl)methyl]ethanamine

C23H30FNO — CID 2938065

IUPAC2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-[(4-fluorophenyl)methyl]ethanamine
SMILESCC1(C)CC(CCNCc2ccc(F)cc2)(Cc2ccccc2)CCO1
InChIInChI=1S/C23H30FNO/c1-22(2)18-23(13-15-26-22,16-19-6-4-3-5-7-19)12-14-25-17-20-8-10-21(24)11-9-20/h3-11,25H,12-18H2,1-2H3
InChIKeyIZRHCTRCYUGXAD-UHFFFAOYSA-N
MW355.50 g/mol
LogP5.12
Rot. Bonds7

About 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-[(4-fluorophenyl)methyl]ethanamine

2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-[(4-fluorophenyl)methyl]ethanamine (PubChem CID 2938065) has the molecular formula C23H30FNO and a molecular weight of 355.50 g/mol. Its IUPAC name is 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-[(4-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-[(4-fluorophenyl)methyl]ethanamine
PubChem CID2938065
Molecular FormulaC23H30FNO
Molecular Weight355.50 g/mol
Exact Mass355.23
IUPAC Name2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-[(4-fluorophenyl)methyl]ethanamine
SMILESCC1(C)CC(CCNCc2ccc(F)cc2)(Cc2ccccc2)CCO1
InChIInChI=1S/C23H30FNO/c1-22(2)18-23(13-15-26-22,16-19-6-4-3-5-7-19)12-14-25-17-20-8-10-21(24)11-9-20/h3-11,25H,12-18H2,1-2H3
InChIKeyIZRHCTRCYUGXAD-UHFFFAOYSA-N
XLogP5.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-[(4-fluorophenyl)methyl]ethanamine?
The IUPAC name of 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-[(4-fluorophenyl)methyl]ethanamine (CID 2938065) is 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-[(4-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-[(4-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-[(4-fluorophenyl)methyl]ethanamine is CC1(C)CC(CCNCc2ccc(F)cc2)(Cc2ccccc2)CCO1.
What is the InChIKey of 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-[(4-fluorophenyl)methyl]ethanamine?
The InChIKey is IZRHCTRCYUGXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO/c1-22(2)18-23(13-15-26-22,16-19-6-4-3-5-7-19)12-14-25-17-20-8-10-21(24)11-9-20/h3-11,25H,12-18H2,1-2H3.
What are the key properties of 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-[(4-fluorophenyl)methyl]ethanamine?
2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-[(4-fluorophenyl)methyl]ethanamine has a molecular weight of 355.50 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-[(4-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 2938065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).