1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine

C22H30FNO3 — CID 175806278

IUPAC1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine
SMILESCOC(C)CC(Oc1ccccc1CCc1cccc(OCF)c1)N(C)C
InChIInChI=1S/C22H30FNO3/c1-17(25-4)14-22(24(2)3)27-21-11-6-5-9-19(21)13-12-18-8-7-10-20(15-18)26-16-23/h5-11,15,17,22H,12-14,16H2,1-4H3
InChIKeyDDFXSFGHWUAZEC-UHFFFAOYSA-N
MW375.48 g/mol
LogP4.47
Rot. Bonds11

About 1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine

1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine (PubChem CID 175806278) has the molecular formula C22H30FNO3 and a molecular weight of 375.48 g/mol. Its IUPAC name is 1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine
PubChem CID175806278
Molecular FormulaC22H30FNO3
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC Name1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine
SMILESCOC(C)CC(Oc1ccccc1CCc1cccc(OCF)c1)N(C)C
InChIInChI=1S/C22H30FNO3/c1-17(25-4)14-22(24(2)3)27-21-11-6-5-9-19(21)13-12-18-8-7-10-20(15-18)26-16-23/h5-11,15,17,22H,12-14,16H2,1-4H3
InChIKeyDDFXSFGHWUAZEC-UHFFFAOYSA-N
XLogP4.47
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate
CID 135372229
(2R)-4-(dimethylamino)-1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
CID 146423848
1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine
CID 175806128
(4R)-4-methoxy-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine
CID 135372687
(2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol
CID 134296045
3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyridine
CID 11973926
[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate
CID 134295825
(2R)-2-[[fluoro(propan-2-yloxy)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 153457167
1-benzyl-3-(fluoromethoxy)benzene
CID 173286107
N,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine
CID 146438832
1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
CID 135373025
(2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
CID 174994502

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine?
The IUPAC name of 1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine (CID 175806278) is 1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine?
The canonical SMILES for 1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine is COC(C)CC(Oc1ccccc1CCc1cccc(OCF)c1)N(C)C.
What is the InChIKey of 1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine?
The InChIKey is DDFXSFGHWUAZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO3/c1-17(25-4)14-22(24(2)3)27-21-11-6-5-9-19(21)13-12-18-8-7-10-20(15-18)26-16-23/h5-11,15,17,22H,12-14,16H2,1-4H3.
What are the key properties of 1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine?
1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine has a molecular weight of 375.48 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 175806278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).