N-benzyl-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propan-1-amine

C23H30FNO — CID 2893920

IUPACN-benzyl-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propan-1-amine
SMILESCC1(C)CC(C(CCNCc2ccccc2)c2ccc(F)cc2)CCO1
InChIInChI=1S/C23H30FNO/c1-23(2)16-20(13-15-26-23)22(19-8-10-21(24)11-9-19)12-14-25-17-18-6-4-3-5-7-18/h3-11,20,22,25H,12-17H2,1-2H3
InChIKeyOYRXDALYHOEYRD-UHFFFAOYSA-N
MW355.50 g/mol
LogP5.29
Rot. Bonds7

About N-benzyl-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propan-1-amine

N-benzyl-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propan-1-amine (PubChem CID 2893920) has the molecular formula C23H30FNO and a molecular weight of 355.50 g/mol. Its IUPAC name is N-benzyl-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propan-1-amine
PubChem CID2893920
Molecular FormulaC23H30FNO
Molecular Weight355.50 g/mol
Exact Mass355.23
IUPAC NameN-benzyl-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propan-1-amine
SMILESCC1(C)CC(C(CCNCc2ccccc2)c2ccc(F)cc2)CCO1
InChIInChI=1S/C23H30FNO/c1-23(2)16-20(13-15-26-23)22(19-8-10-21(24)11-9-19)12-14-25-17-18-6-4-3-5-7-18/h3-11,20,22,25H,12-17H2,1-2H3
InChIKeyOYRXDALYHOEYRD-UHFFFAOYSA-N
XLogP5.29
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 ≤ 55.29
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

(6-Benzhydryl-tetrahydro-pyran-3-yl)-(4-fluoro-benzyl)-amine
CID 44287455
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
2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 2938065
3,4,5-Trimethyl-2,6-diphenylpiperidin-4-ol
CID 3142092
N-benzyl-2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine
CID 68314329
N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-2-phenylpropan-2-amine
CID 72712151

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propan-1-amine?
The IUPAC name of N-benzyl-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propan-1-amine (CID 2893920) is N-benzyl-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propan-1-amine?
The canonical SMILES for N-benzyl-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propan-1-amine is CC1(C)CC(C(CCNCc2ccccc2)c2ccc(F)cc2)CCO1.
What is the InChIKey of N-benzyl-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propan-1-amine?
The InChIKey is OYRXDALYHOEYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO/c1-23(2)16-20(13-15-26-23)22(19-8-10-21(24)11-9-19)12-14-25-17-18-6-4-3-5-7-18/h3-11,20,22,25H,12-17H2,1-2H3.
What are the key properties of N-benzyl-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propan-1-amine?
N-benzyl-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propan-1-amine has a molecular weight of 355.50 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propan-1-amine is sourced from PubChem (CID 2893920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).