N-[[3,5-difluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-2-amine

C16H24F2N2O — CID 63052451

IUPACN-[[3,5-difluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-2-amine
SMILESCOC1CCN(c2c(F)cc(CNC(C)C)cc2F)CC1
InChIInChI=1S/C16H24F2N2O/c1-11(2)19-10-12-8-14(17)16(15(18)9-12)20-6-4-13(21-3)5-7-20/h8-9,11,13,19H,4-7,10H2,1-3H3
InChIKeyQFVOTXUJHAPTOU-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.08
Rot. Bonds5

About N-[[3,5-difluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-2-amine

N-[[3,5-difluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-2-amine (PubChem CID 63052451) has the molecular formula C16H24F2N2O and a molecular weight of 298.38 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-2-amine
PubChem CID63052451
Molecular FormulaC16H24F2N2O
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC NameN-[[3,5-difluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-2-amine
SMILESCOC1CCN(c2c(F)cc(CNC(C)C)cc2F)CC1
InChIInChI=1S/C16H24F2N2O/c1-11(2)19-10-12-8-14(17)16(15(18)9-12)20-6-4-13(21-3)5-7-20/h8-9,11,13,19H,4-7,10H2,1-3H3
InChIKeyQFVOTXUJHAPTOU-UHFFFAOYSA-N
XLogP3.08
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.08
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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Related Compounds

[3,5-difluoro-4-(3-methoxypiperidin-1-yl)phenyl]methanol
CID 102960143
[1-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 63076607
4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one
CID 64695946
N-[[2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 43373123
[1-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol
CID 63076088
N-[[5-chloro-2-(3-methoxypyrrolidin-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 103539431
1-[3,5-difluoro-4-(3-methoxypiperidin-1-yl)phenyl]butan-2-amine
CID 102968802
[1-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]methanol
CID 112626609
N-cyclopropyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline
CID 63051956
1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propan-2-ylpiperidine
CID 107085562
N-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63058425
N-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline
CID 63551153

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3,5-difluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-2-amine (CID 63052451) is N-[[3,5-difluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3,5-difluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3,5-difluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-2-amine is COC1CCN(c2c(F)cc(CNC(C)C)cc2F)CC1.
What is the InChIKey of N-[[3,5-difluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-2-amine?
The InChIKey is QFVOTXUJHAPTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2O/c1-11(2)19-10-12-8-14(17)16(15(18)9-12)20-6-4-13(21-3)5-7-20/h8-9,11,13,19H,4-7,10H2,1-3H3.
What are the key properties of N-[[3,5-difluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-2-amine?
N-[[3,5-difluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-2-amine has a molecular weight of 298.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 63052451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).