1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol

C16H24F2N2O — CID 114679353

IUPAC1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol
SMILESCCCNCc1cc(F)c(N2CCC(O)C(C)C2)c(F)c1
InChIInChI=1S/C16H24F2N2O/c1-3-5-19-9-12-7-13(17)16(14(18)8-12)20-6-4-15(21)11(2)10-20/h7-8,11,15,19,21H,3-6,9-10H2,1-2H3
InChIKeyXSATYZPWCUXSAM-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.67
Rot. Bonds5

About 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol

1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol (PubChem CID 114679353) has the molecular formula C16H24F2N2O and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol
PubChem CID114679353
Molecular FormulaC16H24F2N2O
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol
SMILESCCCNCc1cc(F)c(N2CCC(O)C(C)C2)c(F)c1
InChIInChI=1S/C16H24F2N2O/c1-3-5-19-9-12-7-13(17)16(14(18)8-12)20-6-4-15(21)11(2)10-20/h7-8,11,15,19,21H,3-6,9-10H2,1-2H3
InChIKeyXSATYZPWCUXSAM-UHFFFAOYSA-N
XLogP2.67
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[2,6-difluoro-4-(propylaminomethyl)phenyl]piperidin-4-yl]methanol
CID 63052099
1-[4-(ethylaminomethyl)-2-fluorophenyl]-3-methylpiperidin-4-ol
CID 114679351
N-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine
CID 63076783
N-cyclopropyl-N-ethyl-2,6-difluoro-4-(propylaminomethyl)aniline
CID 55146589
N-[[4-(2,6-dimethylmorpholin-4-yl)-3,5-difluorophenyl]methyl]ethanamine
CID 63051412
N-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 114538745
1-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-3-methylpiperidin-4-ol
CID 114679409
5-(propylaminomethyl)benzene-1,2,3-triol
CID 160666536
[1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112626635
1-[5-[(2-methoxyethylamino)methyl]pyrimidin-2-yl]-3-methylpiperidin-4-ol
CID 114679313
N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine
CID 63051774
1-[2-fluoro-4-(propylaminomethyl)phenyl]piperidine-4-carboxamide
CID 43280798

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol?
The IUPAC name of 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol (CID 114679353) is 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol.
What is the SMILES notation for 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol?
The canonical SMILES for 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol is CCCNCc1cc(F)c(N2CCC(O)C(C)C2)c(F)c1.
What is the InChIKey of 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol?
The InChIKey is XSATYZPWCUXSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2O/c1-3-5-19-9-12-7-13(17)16(14(18)8-12)20-6-4-15(21)11(2)10-20/h7-8,11,15,19,21H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol?
1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol has a molecular weight of 298.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol is sourced from PubChem (CID 114679353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).