N-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine

C17H27FN2O — CID 63058425

IUPACN-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCOC1CCN(c2ccc(CNC(C)(C)C)cc2F)CC1
InChIInChI=1S/C17H27FN2O/c1-17(2,3)19-12-13-5-6-16(15(18)11-13)20-9-7-14(21-4)8-10-20/h5-6,11,14,19H,7-10,12H2,1-4H3
InChIKeyNBHLIPHIURBSGB-UHFFFAOYSA-N
MW294.41 g/mol
LogP3.33
Rot. Bonds4

About N-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63058425) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is N-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID63058425
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC NameN-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCOC1CCN(c2ccc(CNC(C)(C)C)cc2F)CC1
InChIInChI=1S/C17H27FN2O/c1-17(2,3)19-12-13-5-6-16(15(18)11-13)20-9-7-14(21-4)8-10-20/h5-6,11,14,19H,7-10,12H2,1-4H3
InChIKeyNBHLIPHIURBSGB-UHFFFAOYSA-N
XLogP3.33
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine (CID 63058425) is N-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine is COC1CCN(c2ccc(CNC(C)(C)C)cc2F)CC1.
What is the InChIKey of N-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is NBHLIPHIURBSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-17(2,3)19-12-13-5-6-16(15(18)11-13)20-9-7-14(21-4)8-10-20/h5-6,11,14,19H,7-10,12H2,1-4H3.
What are the key properties of N-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 294.41 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63058425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).