4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol

C14H21FN2O — CID 107692170

IUPAC4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol
SMILESCN(Cc1ccc(O)c(F)c1)C1CCCNCC1
InChIInChI=1S/C14H21FN2O/c1-17(12-3-2-7-16-8-6-12)10-11-4-5-14(18)13(15)9-11/h4-5,9,12,16,18H,2-3,6-8,10H2,1H3
InChIKeyWWKZIRANSBLMOI-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.11
Rot. Bonds3

About 4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol

4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol (PubChem CID 107692170) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol
PubChem CID107692170
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol
SMILESCN(Cc1ccc(O)c(F)c1)C1CCCNCC1
InChIInChI=1S/C14H21FN2O/c1-17(12-3-2-7-16-8-6-12)10-11-4-5-14(18)13(15)9-11/h4-5,9,12,16,18H,2-3,6-8,10H2,1H3
InChIKeyWWKZIRANSBLMOI-UHFFFAOYSA-N
XLogP2.11
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine
CID 104974295
2-fluoro-4-[[methyl(piperidin-3-ylmethyl)amino]methyl]phenol
CID 107692165
N-[(5-chloro-2-fluorophenyl)methyl]-N-methylazepan-4-amine
CID 104974374
methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate
CID 106699120
4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid
CID 107173321
N-[[4-(difluoromethyl)phenyl]methyl]-N-methylazepan-4-amine;hydrochloride
CID 120845420
2-fluoro-4-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]phenol
CID 107692120
N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpiperidin-3-amine
CID 63643681
2-ethoxy-4-[[methyl(piperidin-3-yl)amino]methyl]phenol
CID 55249893
N-[(4-amino-3-fluorophenyl)methyl]-N-methylcycloheptanamine
CID 55159078
N-[(2,5-dichlorophenyl)methyl]-N-methylazepan-4-amine
CID 103519944
N-[(2-bromo-4-fluorophenyl)methyl]-N-methylazepan-4-amine
CID 104974386

Frequently Asked Questions

What is the IUPAC name of 4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol?
The IUPAC name of 4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol (CID 107692170) is 4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol.
What is the SMILES notation for 4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol?
The canonical SMILES for 4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol is CN(Cc1ccc(O)c(F)c1)C1CCCNCC1.
What is the InChIKey of 4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol?
The InChIKey is WWKZIRANSBLMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-17(12-3-2-7-16-8-6-12)10-11-4-5-14(18)13(15)9-11/h4-5,9,12,16,18H,2-3,6-8,10H2,1H3.
What are the key properties of 4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol?
4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol has a molecular weight of 252.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol is sourced from PubChem (CID 107692170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).