3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine

C23H29F2NO2 — CID 18435048

IUPAC3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine
SMILESCc1cccc(C)c1C(CNCC1CCCO1)COCc1c(F)cccc1F
InChIInChI=1S/C23H29F2NO2/c1-16-6-3-7-17(2)23(16)18(12-26-13-19-8-5-11-28-19)14-27-15-20-21(24)9-4-10-22(20)25/h3-4,6-7,9-10,18-19,26H,5,8,11-15H2,1-2H3
InChIKeyBWFOJBCDNKWUSU-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.65
Rot. Bonds9

About 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine

3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine (PubChem CID 18435048) has the molecular formula C23H29F2NO2 and a molecular weight of 389.49 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine
PubChem CID18435048
Molecular FormulaC23H29F2NO2
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine
SMILESCc1cccc(C)c1C(CNCC1CCCO1)COCc1c(F)cccc1F
InChIInChI=1S/C23H29F2NO2/c1-16-6-3-7-17(2)23(16)18(12-26-13-19-8-5-11-28-19)14-27-15-20-21(24)9-4-10-22(20)25/h3-4,6-7,9-10,18-19,26H,5,8,11-15H2,1-2H3
InChIKeyBWFOJBCDNKWUSU-UHFFFAOYSA-N
XLogP4.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-(4-fluorophenyl)-N-(2-methoxyethyl)cyclopentanamine
CID 9891865
(1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-N-ethyl-2-(4-fluorophenyl)cyclopentanamine
CID 22885691
(1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-(4-fluorophenyl)-N-methylcyclopentanamine
CID 22885692
(3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidine-1-carbaldehyde
CID 44444629
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)ethanone
CID 44444634
(3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide
CID 44444658
(3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-N-ethyl-4-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 44444664
(3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)-N-isopropylpyrrolidine-1-carboxamide
CID 44444666
N'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-(2-phenylethyl)propane-1,3-diamine
CID 10788465
N-methyl-1-[(2R,4S,6S)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]methanamine
CID 69314950
N-methyl-1-[(2S,6R)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]methanamine
CID 44326422
(+-)-trans-(3-(3,5-bis(trifluoromethyl)benzyloxy)-2-phenylcyclopentyl)-N-methylmethanamine
CID 44415443

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine?
The IUPAC name of 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine (CID 18435048) is 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine is Cc1cccc(C)c1C(CNCC1CCCO1)COCc1c(F)cccc1F.
What is the InChIKey of 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine?
The InChIKey is BWFOJBCDNKWUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2NO2/c1-16-6-3-7-17(2)23(16)18(12-26-13-19-8-5-11-28-19)14-27-15-20-21(24)9-4-10-22(20)25/h3-4,6-7,9-10,18-19,26H,5,8,11-15H2,1-2H3.
What are the key properties of 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine?
3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine has a molecular weight of 389.49 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 18435048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).