N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine

C21H26F3NO2 — CID 155978367

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESCOc1ccc(CCNCC(C)(C)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C21H26F3NO2/c1-20(2,16-6-5-7-17(13-16)21(22,23)24)14-25-11-10-15-8-9-18(26-3)19(12-15)27-4/h5-9,12-13,25H,10-11,14H2,1-4H3
InChIKeyQVNANSIHYURPBV-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.83
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 155978367) has the molecular formula C21H26F3NO2 and a molecular weight of 381.44 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID155978367
Molecular FormulaC21H26F3NO2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESCOc1ccc(CCNCC(C)(C)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C21H26F3NO2/c1-20(2,16-6-5-7-17(13-16)21(22,23)24)14-25-11-10-15-8-9-18(26-3)19(12-15)27-4/h5-9,12-13,25H,10-11,14H2,1-4H3
InChIKeyQVNANSIHYURPBV-UHFFFAOYSA-N
XLogP4.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60689759
2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol
CID 145473634
N-[2-(4-methoxyphenyl)ethyl]-2-methyl-2-phenylpropan-1-amine
CID 65445010
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 5295724
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111816345
N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 68700218
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide
CID 55353351
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropane-1,3-diamine
CID 19926627
N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]propane-1,3-diamine
CID 115197549
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504270
3-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(trifluoromethyl)pyridine-2,3-diamine
CID 28818176

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine (CID 155978367) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine is COc1ccc(CCNCC(C)(C)c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is QVNANSIHYURPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO2/c1-20(2,16-6-5-7-17(13-16)21(22,23)24)14-25-11-10-15-8-9-18(26-3)19(12-15)27-4/h5-9,12-13,25H,10-11,14H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 381.44 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 155978367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).