1-[2-(3,4-dimethylphenoxy)-5-fluorophenyl]butan-2-amine

C18H22FNO — CID 63802435

IUPAC1-[2-(3,4-dimethylphenoxy)-5-fluorophenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)ccc1Oc1ccc(C)c(C)c1
InChIInChI=1S/C18H22FNO/c1-4-16(20)11-14-10-15(19)6-8-18(14)21-17-7-5-12(2)13(3)9-17/h5-10,16H,4,11,20H2,1-3H3
InChIKeyOREJPLKYWFOVKN-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.51
Rot. Bonds5

About 1-[2-(3,4-dimethylphenoxy)-5-fluorophenyl]butan-2-amine

1-[2-(3,4-dimethylphenoxy)-5-fluorophenyl]butan-2-amine (PubChem CID 63802435) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenoxy)-5-fluorophenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenoxy)-5-fluorophenyl]butan-2-amine
PubChem CID63802435
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC Name1-[2-(3,4-dimethylphenoxy)-5-fluorophenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)ccc1Oc1ccc(C)c(C)c1
InChIInChI=1S/C18H22FNO/c1-4-16(20)11-14-10-15(19)6-8-18(14)21-17-7-5-12(2)13(3)9-17/h5-10,16H,4,11,20H2,1-3H3
InChIKeyOREJPLKYWFOVKN-UHFFFAOYSA-N
XLogP4.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-ethylphenoxy)-5-fluorophenyl]butan-2-amine
CID 63815425
1-[2-(4-bromophenoxy)-5-fluorophenyl]butan-2-amine
CID 63802588
1-[2-(4-bromo-3-fluorophenoxy)-5-fluorophenyl]butan-2-amine
CID 65202987
1-[4-(2,5-dimethylphenoxy)-2-methylphenyl]butan-2-amine
CID 63802262
1-[3-(5-fluoro-2-methylphenoxy)phenyl]butan-2-amine
CID 102990384
1-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]butan-2-amine
CID 116690754
1-(5-fluoro-2-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890525
1-[2-(4-bromo-3,5-dimethylphenoxy)-5-fluorophenyl]propan-2-amine
CID 107726942
1-[2-(3,4-difluorophenoxy)-5-fluorophenyl]propan-2-amine
CID 63802818
1-[4-(4-chloro-3-fluorophenoxy)-2-methylphenyl]butan-2-amine
CID 82718867
1-(5-fluoro-2-heptoxyphenyl)butan-2-amine
CID 107701259
1-[4-(4-chlorophenoxy)-2-methylphenyl]butan-2-amine
CID 63802763

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenoxy)-5-fluorophenyl]butan-2-amine?
The IUPAC name of 1-[2-(3,4-dimethylphenoxy)-5-fluorophenyl]butan-2-amine (CID 63802435) is 1-[2-(3,4-dimethylphenoxy)-5-fluorophenyl]butan-2-amine.
What is the SMILES notation for 1-[2-(3,4-dimethylphenoxy)-5-fluorophenyl]butan-2-amine?
The canonical SMILES for 1-[2-(3,4-dimethylphenoxy)-5-fluorophenyl]butan-2-amine is CCC(N)Cc1cc(F)ccc1Oc1ccc(C)c(C)c1.
What is the InChIKey of 1-[2-(3,4-dimethylphenoxy)-5-fluorophenyl]butan-2-amine?
The InChIKey is OREJPLKYWFOVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO/c1-4-16(20)11-14-10-15(19)6-8-18(14)21-17-7-5-12(2)13(3)9-17/h5-10,16H,4,11,20H2,1-3H3.
What are the key properties of 1-[2-(3,4-dimethylphenoxy)-5-fluorophenyl]butan-2-amine?
1-[2-(3,4-dimethylphenoxy)-5-fluorophenyl]butan-2-amine has a molecular weight of 287.38 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenoxy)-5-fluorophenyl]butan-2-amine is sourced from PubChem (CID 63802435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).