4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol

C13H18F2N2O — CID 138048351

IUPAC4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol
SMILESCN1CCC(NCc2cc(F)c(F)cc2O)CC1
InChIInChI=1S/C13H18F2N2O/c1-17-4-2-10(3-5-17)16-8-9-6-11(14)12(15)7-13(9)18/h6-7,10,16,18H,2-5,8H2,1H3
InChIKeyMRHMQCYLOMYQHS-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.85
Rot. Bonds3

About 4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol

4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol (PubChem CID 138048351) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol
PubChem CID138048351
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol
SMILESCN1CCC(NCc2cc(F)c(F)cc2O)CC1
InChIInChI=1S/C13H18F2N2O/c1-17-4-2-10(3-5-17)16-8-9-6-11(14)12(15)7-13(9)18/h6-7,10,16,18H,2-5,8H2,1H3
InChIKeyMRHMQCYLOMYQHS-UHFFFAOYSA-N
XLogP1.85
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol
CID 118140383
6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol
CID 55012876
N-[(2-fluoro-4-methylphenyl)methyl]-1-methylpiperidin-4-amine
CID 70653063
N-[(4-amino-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine
CID 70652812
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine
CID 65070645
N-[(3,4-difluorophenyl)methyl]-1-methylazepan-4-amine
CID 65070298
N-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-methylpiperidin-4-amine
CID 146882665
4-chloro-2-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]phenol
CID 79032255
N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;dihydrochloride
CID 126650805
2-[4-[(2,4,5-trifluorophenyl)methylamino]piperidin-1-yl]acetamide
CID 103792489
CID 140622478
CID 140622478
N-[(2-bromo-3-methylphenyl)methyl]-1-methylpiperidin-4-amine
CID 172648451

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol?
The IUPAC name of 4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol (CID 138048351) is 4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol.
What is the SMILES notation for 4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol?
The canonical SMILES for 4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol is CN1CCC(NCc2cc(F)c(F)cc2O)CC1.
What is the InChIKey of 4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol?
The InChIKey is MRHMQCYLOMYQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-17-4-2-10(3-5-17)16-8-9-6-11(14)12(15)7-13(9)18/h6-7,10,16,18H,2-5,8H2,1H3.
What are the key properties of 4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol?
4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol has a molecular weight of 256.30 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol is sourced from PubChem (CID 138048351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).