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

C17H27FN2 — CID 63060508

IUPACN-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC1CCCCN1c1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C17H27FN2/c1-13-7-5-6-10-20(13)16-9-8-14(11-15(16)18)12-19-17(2,3)4/h8-9,11,13,19H,5-7,10,12H2,1-4H3
InChIKeyCJIWANSFFOQXTB-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.09
Rot. Bonds3

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

N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63060508) has the molecular formula C17H27FN2 and a molecular weight of 278.42 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID63060508
Molecular FormulaC17H27FN2
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC NameN-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC1CCCCN1c1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C17H27FN2/c1-13-7-5-6-10-20(13)16-9-8-14(11-15(16)18)12-19-17(2,3)4/h8-9,11,13,19H,5-7,10,12H2,1-4H3
InChIKeyCJIWANSFFOQXTB-UHFFFAOYSA-N
XLogP4.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine (CID 63060508) is N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine is CC1CCCCN1c1ccc(CNC(C)(C)C)cc1F.
What is the InChIKey of N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is CJIWANSFFOQXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-13-7-5-6-10-20(13)16-9-8-14(11-15(16)18)12-19-17(2,3)4/h8-9,11,13,19H,5-7,10,12H2,1-4H3.
What are the key properties of N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 278.42 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63060508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).