N-benzyl-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine

C23H30FNO — CID 3132844

IUPACN-benzyl-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
SMILESCCC1(C)CC(CCNCc2ccccc2)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C23H30FNO/c1-3-22(2)18-23(14-16-26-22,20-9-11-21(24)12-10-20)13-15-25-17-19-7-5-4-6-8-19/h4-12,25H,3,13-18H2,1-2H3
InChIKeyJUGAGURZUCFILE-UHFFFAOYSA-N
MW355.50 g/mol
LogP5.22
Rot. Bonds7

About N-benzyl-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine

N-benzyl-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine (PubChem CID 3132844) has the molecular formula C23H30FNO and a molecular weight of 355.50 g/mol. Its IUPAC name is N-benzyl-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
PubChem CID3132844
Molecular FormulaC23H30FNO
Molecular Weight355.50 g/mol
Exact Mass355.23
IUPAC NameN-benzyl-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
SMILESCCC1(C)CC(CCNCc2ccccc2)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C23H30FNO/c1-3-22(2)18-23(14-16-26-22,20-9-11-21(24)12-10-20)13-15-25-17-19-7-5-4-6-8-19/h4-12,25H,3,13-18H2,1-2H3
InChIKeyJUGAGURZUCFILE-UHFFFAOYSA-N
XLogP5.22
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 ≤ 55.22
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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Related Compounds

4-(((2-(2-ethyl-4-(4-fluorophenyl)-2-methyltetrahydro-2H-pyran-4-yl)ethyl)amino)methyl)-N,N-dimethylaniline
CID 3561082
benzyl({2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl})amine
CID 68314305
N-benzyl-2-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 68314306
N-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine
CID 72711948
N-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72711950
N-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine
CID 72711952
(1R)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine
CID 72711954
(1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine
CID 72712149
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
CID 53387230
Icmt-IN-39
CID 53387232
Icmt-IN-40
CID 53387388
Icmt-IN-43
CID 53387391

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine?
The IUPAC name of N-benzyl-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine (CID 3132844) is N-benzyl-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine.
What is the SMILES notation for N-benzyl-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine?
The canonical SMILES for N-benzyl-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine is CCC1(C)CC(CCNCc2ccccc2)(c2ccc(F)cc2)CCO1.
What is the InChIKey of N-benzyl-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine?
The InChIKey is JUGAGURZUCFILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO/c1-3-22(2)18-23(14-16-26-22,20-9-11-21(24)12-10-20)13-15-25-17-19-7-5-4-6-8-19/h4-12,25H,3,13-18H2,1-2H3.
What are the key properties of N-benzyl-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine?
N-benzyl-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine has a molecular weight of 355.50 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine is sourced from PubChem (CID 3132844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).