2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-4-fluorophenol

C14H20FNOS — CID 103948905

IUPAC2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-4-fluorophenol
SMILESCCSC1CCC(NCc2cc(F)ccc2O)C1
InChIInChI=1S/C14H20FNOS/c1-2-18-13-5-4-12(8-13)16-9-10-7-11(15)3-6-14(10)17/h3,6-7,12-13,16-17H,2,4-5,8-9H2,1H3
InChIKeyWCTRNCKCAIJXSN-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.30
Rot. Bonds5

About 2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-4-fluorophenol

2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-4-fluorophenol (PubChem CID 103948905) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is 2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-4-fluorophenol
PubChem CID103948905
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC Name2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-4-fluorophenol
SMILESCCSC1CCC(NCc2cc(F)ccc2O)C1
InChIInChI=1S/C14H20FNOS/c1-2-18-13-5-4-12(8-13)16-9-10-7-11(15)3-6-14(10)17/h3,6-7,12-13,16-17H,2,4-5,8-9H2,1H3
InChIKeyWCTRNCKCAIJXSN-UHFFFAOYSA-N
XLogP3.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.30
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-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol
CID 103702367
2-[[(3,5-dimethylcyclohexyl)amino]methyl]-4-fluorophenol
CID 103948788
2-[(cyclooctylamino)methyl]-4-fluorophenol
CID 103947924
5-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-2-methoxyphenol
CID 103702283
N-[(3,4-difluorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 103702377
N-[(4-chloro-3-fluorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 113243621
4-fluoro-2-[(piperidin-4-ylamino)methyl]phenol
CID 118140415
3-ethylsulfanyl-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclopentan-1-amine
CID 103702271
N-[(4-bromo-2-chlorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 114122903
4-fluoro-2-[[(2-propan-2-ylcyclohexyl)amino]methyl]phenol
CID 107694535
2-[[(2-ethylcyclohexyl)amino]methyl]-4-fluorophenol
CID 103948073
N-(3-ethylsulfanylcyclopentyl)-4-fluorobenzamide
CID 113245262

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-4-fluorophenol?
The IUPAC name of 2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-4-fluorophenol (CID 103948905) is 2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-4-fluorophenol is CCSC1CCC(NCc2cc(F)ccc2O)C1.
What is the InChIKey of 2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-4-fluorophenol?
The InChIKey is WCTRNCKCAIJXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNOS/c1-2-18-13-5-4-12(8-13)16-9-10-7-11(15)3-6-14(10)17/h3,6-7,12-13,16-17H,2,4-5,8-9H2,1H3.
What are the key properties of 2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-4-fluorophenol?
2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-4-fluorophenol has a molecular weight of 269.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-4-fluorophenol is sourced from PubChem (CID 103948905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).