3,4-difluoro-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]phenol

C20H24F2N2O2 — CID 166311219

IUPAC3,4-difluoro-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]phenol
SMILESOCC1CCN(Cc2cccc(NCc3c(O)ccc(F)c3F)c2)CC1
InChIInChI=1S/C20H24F2N2O2/c21-18-4-5-19(26)17(20(18)22)11-23-16-3-1-2-15(10-16)12-24-8-6-14(13-25)7-9-24/h1-5,10,14,23,25-26H,6-9,11-13H2
InChIKeyKTLBUESFNMQVOQ-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.49
Rot. Bonds6

About 3,4-difluoro-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]phenol

3,4-difluoro-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]phenol (PubChem CID 166311219) has the molecular formula C20H24F2N2O2 and a molecular weight of 362.42 g/mol. Its IUPAC name is 3,4-difluoro-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]phenol.

Molecular Properties

Compound Name3,4-difluoro-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]phenol
PubChem CID166311219
Molecular FormulaC20H24F2N2O2
Molecular Weight362.42 g/mol
Exact Mass362.18
IUPAC Name3,4-difluoro-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]phenol
SMILESOCC1CCN(Cc2cccc(NCc3c(O)ccc(F)c3F)c2)CC1
InChIInChI=1S/C20H24F2N2O2/c21-18-4-5-19(26)17(20(18)22)11-23-16-3-1-2-15(10-16)12-24-8-6-14(13-25)7-9-24/h1-5,10,14,23,25-26H,6-9,11-13H2
InChIKeyKTLBUESFNMQVOQ-UHFFFAOYSA-N
XLogP3.49
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile
CID 71857280
2-fluoro-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]benzamide
CID 110921235
[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 47035134
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]cyclobutanecarboxamide
CID 110921226
3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol
CID 124627981
(2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide
CID 119872351
4-(aminomethyl)-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]benzamide
CID 119872345
3-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]benzamide
CID 119872361
2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride
CID 120596313
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide
CID 119872315
2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylacetamide;dihydrochloride
CID 119872304
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 47035132

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]phenol?
The IUPAC name of 3,4-difluoro-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]phenol (CID 166311219) is 3,4-difluoro-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]phenol.
What is the SMILES notation for 3,4-difluoro-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]phenol?
The canonical SMILES for 3,4-difluoro-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]phenol is OCC1CCN(Cc2cccc(NCc3c(O)ccc(F)c3F)c2)CC1.
What is the InChIKey of 3,4-difluoro-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]phenol?
The InChIKey is KTLBUESFNMQVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O2/c21-18-4-5-19(26)17(20(18)22)11-23-16-3-1-2-15(10-16)12-24-8-6-14(13-25)7-9-24/h1-5,10,14,23,25-26H,6-9,11-13H2.
What are the key properties of 3,4-difluoro-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]phenol?
3,4-difluoro-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]phenol has a molecular weight of 362.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]phenol is sourced from PubChem (CID 166311219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).