1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine

C17H27FN2O — CID 104794094

IUPAC1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
SMILESCOc1cccc(CC(N)C(C)(C)N2CCCCC2)c1F
InChIInChI=1S/C17H27FN2O/c1-17(2,20-10-5-4-6-11-20)15(19)12-13-8-7-9-14(21-3)16(13)18/h7-9,15H,4-6,10-12,19H2,1-3H3
InChIKeyLTRHUMASDBKWNE-UHFFFAOYSA-N
MW294.41 g/mol
LogP2.97
Rot. Bonds5

About 1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine

1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine (PubChem CID 104794094) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is 1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine.

Molecular Properties

Compound Name1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
PubChem CID104794094
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
SMILESCOc1cccc(CC(N)C(C)(C)N2CCCCC2)c1F
InChIInChI=1S/C17H27FN2O/c1-17(2,20-10-5-4-6-11-20)15(19)12-13-8-7-9-14(21-3)16(13)18/h7-9,15H,4-6,10-12,19H2,1-3H3
InChIKeyLTRHUMASDBKWNE-UHFFFAOYSA-N
XLogP2.97
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-amine
CID 104794095
3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine
CID 79050926
3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine
CID 79051217
1-(3-chloro-2-fluorophenyl)-3-methyl-3-piperidin-1-ylpentan-2-amine
CID 102857722
1-(2-fluoro-3-methoxyphenyl)-N,2-dimethyl-2-piperidin-1-ylpropan-1-amine
CID 82793255
3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine
CID 79051816
1-(2-fluoro-3-methoxyphenyl)-N,2-dimethyl-2-pyrrolidin-1-ylpropan-1-amine
CID 82808246
3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine
CID 79050778
4-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-amine
CID 104792644
1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79055879
1-(2,3-difluorophenyl)-3-(2-fluoro-3-methoxyphenyl)propan-2-amine
CID 105035587
2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 104794746

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine?
The IUPAC name of 1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine (CID 104794094) is 1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine.
What is the SMILES notation for 1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine?
The canonical SMILES for 1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine is COc1cccc(CC(N)C(C)(C)N2CCCCC2)c1F.
What is the InChIKey of 1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine?
The InChIKey is LTRHUMASDBKWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-17(2,20-10-5-4-6-11-20)15(19)12-13-8-7-9-14(21-3)16(13)18/h7-9,15H,4-6,10-12,19H2,1-3H3.
What are the key properties of 1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine?
1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine has a molecular weight of 294.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine is sourced from PubChem (CID 104794094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).