1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine

C17H19F2NO — CID 105411167

IUPAC1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(C)c(Oc2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H19F2NO/c1-3-13(20)8-12-5-4-11(2)17(9-12)21-14-6-7-15(18)16(19)10-14/h4-7,9-10,13H,3,8,20H2,1-2H3
InChIKeyHDMYURFTDYFMCB-UHFFFAOYSA-N
MW291.34 g/mol
LogP4.35
Rot. Bonds5

About 1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine

1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine (PubChem CID 105411167) has the molecular formula C17H19F2NO and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine
PubChem CID105411167
Molecular FormulaC17H19F2NO
Molecular Weight291.34 g/mol
Exact Mass291.14
IUPAC Name1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(C)c(Oc2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H19F2NO/c1-3-13(20)8-12-5-4-11(2)17(9-12)21-14-6-7-15(18)16(19)10-14/h4-7,9-10,13H,3,8,20H2,1-2H3
InChIKeyHDMYURFTDYFMCB-UHFFFAOYSA-N
XLogP4.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(5-fluoro-2-methylphenoxy)phenyl]butan-2-amine
CID 102990384
1-[4-methyl-3-(2-methylphenoxy)phenyl]butan-2-amine
CID 105411019
1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine
CID 63815583
1-[3-(2,5-dimethylphenoxy)phenyl]butan-2-amine
CID 63941760
1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine
CID 105411210
2-[3-(3-fluoro-4-methylphenoxy)-4-methylphenyl]ethanamine
CID 107171085
1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine
CID 105411268
1-[3-(2,5-difluorophenoxy)phenyl]butan-2-amine
CID 63944119
1-[4-(2,5-dimethylphenoxy)-2-methylphenyl]butan-2-amine
CID 63802262
1-(3-methyl-4-phenoxyphenyl)butan-2-amine
CID 63803795
1-[4-(2,4-difluorophenoxy)-3-methylphenyl]butan-2-amine
CID 63817149
1-[2-(3,4-dimethylphenoxy)-5-fluorophenyl]butan-2-amine
CID 63802435

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine?
The IUPAC name of 1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine (CID 105411167) is 1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine.
What is the SMILES notation for 1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine?
The canonical SMILES for 1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine is CCC(N)Cc1ccc(C)c(Oc2ccc(F)c(F)c2)c1.
What is the InChIKey of 1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine?
The InChIKey is HDMYURFTDYFMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO/c1-3-13(20)8-12-5-4-11(2)17(9-12)21-14-6-7-15(18)16(19)10-14/h4-7,9-10,13H,3,8,20H2,1-2H3.
What are the key properties of 1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine?
1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine has a molecular weight of 291.34 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine is sourced from PubChem (CID 105411167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).