2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine

C22H28FNO — CID 2937474

IUPAC2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine
SMILESCC1(C)CC(CCNCc2ccccc2F)(c2ccccc2)CCO1
InChIInChI=1S/C22H28FNO/c1-21(2)17-22(13-15-25-21,19-9-4-3-5-10-19)12-14-24-16-18-8-6-7-11-20(18)23/h3-11,24H,12-17H2,1-2H3
InChIKeyHFBMKKUCRLRSDJ-UHFFFAOYSA-N
MW341.47 g/mol
LogP4.83
Rot. Bonds6

About 2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine

2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine (PubChem CID 2937474) has the molecular formula C22H28FNO and a molecular weight of 341.47 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine
PubChem CID2937474
Molecular FormulaC22H28FNO
Molecular Weight341.47 g/mol
Exact Mass341.22
IUPAC Name2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine
SMILESCC1(C)CC(CCNCc2ccccc2F)(c2ccccc2)CCO1
InChIInChI=1S/C22H28FNO/c1-21(2)17-22(13-15-25-21,19-9-4-3-5-10-19)12-14-24-16-18-8-6-7-11-20(18)23/h3-11,24H,12-17H2,1-2H3
InChIKeyHFBMKKUCRLRSDJ-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 54.83
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 2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine?
The IUPAC name of 2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine (CID 2937474) is 2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine is CC1(C)CC(CCNCc2ccccc2F)(c2ccccc2)CCO1.
What is the InChIKey of 2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine?
The InChIKey is HFBMKKUCRLRSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO/c1-21(2)17-22(13-15-25-21,19-9-4-3-5-10-19)12-14-24-16-18-8-6-7-11-20(18)23/h3-11,24H,12-17H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine?
2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine has a molecular weight of 341.47 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 2937474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).