2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol

C16H23FN2O — CID 107699302

IUPAC2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CN(CC1CCCNC1)C1CC1
InChIInChI=1S/C16H23FN2O/c17-14-3-6-16(20)13(8-14)11-19(15-4-5-15)10-12-2-1-7-18-9-12/h3,6,8,12,15,18,20H,1-2,4-5,7,9-11H2
InChIKeySSWCDXFKKVSMRD-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.50
Rot. Bonds5

About 2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol

2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol (PubChem CID 107699302) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol
PubChem CID107699302
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CN(CC1CCCNC1)C1CC1
InChIInChI=1S/C16H23FN2O/c17-14-3-6-16(20)13(8-14)11-19(15-4-5-15)10-12-2-1-7-18-9-12/h3,6,8,12,15,18,20H,1-2,4-5,7,9-11H2
InChIKeySSWCDXFKKVSMRD-UHFFFAOYSA-N
XLogP2.50
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.50
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

4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol
CID 107739211
2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-5-methoxyphenol
CID 106624786
2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-4-fluorophenol
CID 107699202
N-benzyl-N-[[(3R)-piperidin-3-yl]methyl]cyclopropanamine
CID 96555707
N-[(2-chloro-4-methylphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106865765
N-[(2-bromo-4-methylphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106624762
3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile
CID 107119079
N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106639732
N-[(2,5-difluorophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopentanamine;hydrochloride
CID 119932338
2-fluoro-4-[[methyl(piperidin-3-ylmethyl)amino]methyl]phenol
CID 107692165
N-[(3,5-dimethylphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106624936
N-[2-(4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)cyclopentanamine;hydrochloride
CID 119932442

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol?
The IUPAC name of 2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol (CID 107699302) is 2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol is Oc1ccc(F)cc1CN(CC1CCCNC1)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol?
The InChIKey is SSWCDXFKKVSMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c17-14-3-6-16(20)13(8-14)11-19(15-4-5-15)10-12-2-1-7-18-9-12/h3,6,8,12,15,18,20H,1-2,4-5,7,9-11H2.
What are the key properties of 2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol?
2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol has a molecular weight of 278.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol is sourced from PubChem (CID 107699302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).