1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine

C15H23F2NO2 — CID 167243727

IUPAC1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine
SMILESCCOc1cc(CC(N)CC)c(OC)cc1C(C)(F)F
InChIInChI=1S/C15H23F2NO2/c1-5-11(18)7-10-8-14(20-6-2)12(15(3,16)17)9-13(10)19-4/h8-9,11H,5-7,18H2,1-4H3
InChIKeyHTIWWSLKQVFJNB-UHFFFAOYSA-N
MW287.35 g/mol
LogP3.49
Rot. Bonds7

About 1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine

1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine (PubChem CID 167243727) has the molecular formula C15H23F2NO2 and a molecular weight of 287.35 g/mol. Its IUPAC name is 1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine
PubChem CID167243727
Molecular FormulaC15H23F2NO2
Molecular Weight287.35 g/mol
Exact Mass287.17
IUPAC Name1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine
SMILESCCOc1cc(CC(N)CC)c(OC)cc1C(C)(F)F
InChIInChI=1S/C15H23F2NO2/c1-5-11(18)7-10-8-14(20-6-2)12(15(3,16)17)9-13(10)19-4/h8-9,11H,5-7,18H2,1-4H3
InChIKeyHTIWWSLKQVFJNB-UHFFFAOYSA-N
XLogP3.49
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-ethoxy-2-methoxy-4-(methoxymethyl)phenyl]butan-2-amine
CID 167243568
1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine
CID 176553694
4-[(2R)-2-aminobutyl]-2,5-dimethoxyaniline
CID 54283299
4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride
CID 45264254
1-(2-ethoxy-4,5-dimethylphenyl)butan-2-amine
CID 170890416
1-(2,5-dimethoxy-4-methylphenyl)butan-2-amine;ethane
CID 176553687
1-(2,5-diethoxy-4-methylsulfanylphenyl)butan-2-amine
CID 176553691
1-(4-hexyl-2,5-dimethoxyphenyl)butan-2-amine
CID 165123636
1-(2-ethyl-4,5-dimethoxyphenyl)butan-2-amine;hydrochloride
CID 170890492
1-(3-tert-butyl-4-ethoxyphenyl)butan-2-amine
CID 170889673
1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride
CID 170889486
1-(6-methoxy-2,3-dihydro-1H-inden-5-yl)butan-2-amine
CID 170890550

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine?
The IUPAC name of 1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine (CID 167243727) is 1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine?
The canonical SMILES for 1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine is CCOc1cc(CC(N)CC)c(OC)cc1C(C)(F)F.
What is the InChIKey of 1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine?
The InChIKey is HTIWWSLKQVFJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO2/c1-5-11(18)7-10-8-14(20-6-2)12(15(3,16)17)9-13(10)19-4/h8-9,11H,5-7,18H2,1-4H3.
What are the key properties of 1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine?
1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine has a molecular weight of 287.35 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine is sourced from PubChem (CID 167243727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).