2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol

C14H21FN2O — CID 112606300

IUPAC2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
SMILESOc1c(F)cccc1CNCCCN1CCCC1
InChIInChI=1S/C14H21FN2O/c15-13-6-3-5-12(14(13)18)11-16-7-4-10-17-8-1-2-9-17/h3,5-6,16,18H,1-2,4,7-11H2
InChIKeyAINUADORXHCTBT-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.11
Rot. Bonds6

About 2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol

2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol (PubChem CID 112606300) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol.

Molecular Properties

Compound Name2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
PubChem CID112606300
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
SMILESOc1c(F)cccc1CNCCCN1CCCC1
InChIInChI=1S/C14H21FN2O/c15-13-6-3-5-12(14(13)18)11-16-7-4-10-17-8-1-2-9-17/h3,5-6,16,18H,1-2,4,7-11H2
InChIKeyAINUADORXHCTBT-UHFFFAOYSA-N
XLogP2.11
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 112652039
2-fluoro-6-[[9-[4-[1-[9-[(3-fluoro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol
CID 142786471
N-[(2,6-difluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657757
N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 107951107
2-ethoxy-6-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 28657450
N-[2-(2-fluorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 54961161
2-fluoro-6-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]phenol
CID 112606832
2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol
CID 115924245
N-[(2,3-dimethylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 54941227
N-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 107096728
N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylbutan-1-amine
CID 82364520
N-[(3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657741

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol?
The IUPAC name of 2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol (CID 112606300) is 2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol.
What is the SMILES notation for 2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol?
The canonical SMILES for 2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol is Oc1c(F)cccc1CNCCCN1CCCC1.
What is the InChIKey of 2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol?
The InChIKey is AINUADORXHCTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c15-13-6-3-5-12(14(13)18)11-16-7-4-10-17-8-1-2-9-17/h3,5-6,16,18H,1-2,4,7-11H2.
What are the key properties of 2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol?
2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol has a molecular weight of 252.33 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol is sourced from PubChem (CID 112606300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).