1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine

C18H21F2NO2 — CID 119126832

IUPAC1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
SMILESCOc1ccc(CNC(C)c2cccc(OC(F)F)c2)cc1C
InChIInChI=1S/C18H21F2NO2/c1-12-9-14(7-8-17(12)22-3)11-21-13(2)15-5-4-6-16(10-15)23-18(19)20/h4-10,13,18,21H,11H2,1-3H3
InChIKeyQJJLWXGDRNHNCS-UHFFFAOYSA-N
MW321.37 g/mol
LogP4.46
Rot. Bonds7

About 1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine

1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine (PubChem CID 119126832) has the molecular formula C18H21F2NO2 and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
PubChem CID119126832
Molecular FormulaC18H21F2NO2
Molecular Weight321.37 g/mol
Exact Mass321.15
IUPAC Name1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
SMILESCOc1ccc(CNC(C)c2cccc(OC(F)F)c2)cc1C
InChIInChI=1S/C18H21F2NO2/c1-12-9-14(7-8-17(12)22-3)11-21-13(2)15-5-4-6-16(10-15)23-18(19)20/h4-10,13,18,21H,11H2,1-3H3
InChIKeyQJJLWXGDRNHNCS-UHFFFAOYSA-N
XLogP4.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

[3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate
CID 22011044
1-(3-fluorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 43233112
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 119126848
2-methoxy-5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81354169
(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81354628
1-[3-(difluoromethoxy)phenyl]-N-[2-(4-methoxyphenyl)ethyl]ethanamine
CID 112815867
N-[[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]methyl]-1-(3-methoxyphenyl)ethanamine
CID 22391576
[3-(difluoromethoxy)phenyl]-(4-methoxy-3-methylphenyl)methanamine
CID 43379666
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-difluoroethanamine
CID 113303620
(1R)-N-[(3,4-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376127
(1R)-1-(3-chlorophenyl)-N-[[4-(difluoromethoxy)phenyl]methyl]ethanamine
CID 29031162
(1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376213

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine (CID 119126832) is 1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine is COc1ccc(CNC(C)c2cccc(OC(F)F)c2)cc1C.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine?
The InChIKey is QJJLWXGDRNHNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO2/c1-12-9-14(7-8-17(12)22-3)11-21-13(2)15-5-4-6-16(10-15)23-18(19)20/h4-10,13,18,21H,11H2,1-3H3.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine?
1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine has a molecular weight of 321.37 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 119126832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).