5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol

C14H21FN2O — CID 82974158

IUPAC5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol
SMILESCC(c1ccc(F)cc1O)N1CCCN(C)CC1
InChIInChI=1S/C14H21FN2O/c1-11(13-5-4-12(15)10-14(13)18)17-7-3-6-16(2)8-9-17/h4-5,10-11,18H,3,6-9H2,1-2H3
InChIKeyZVNKKIIDOSZYES-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.23
Rot. Bonds2

About 5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol

5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol (PubChem CID 82974158) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol.

Molecular Properties

Compound Name5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol
PubChem CID82974158
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol
SMILESCC(c1ccc(F)cc1O)N1CCCN(C)CC1
InChIInChI=1S/C14H21FN2O/c1-11(13-5-4-12(15)10-14(13)18)17-7-3-6-16(2)8-9-17/h4-5,10-11,18H,3,6-9H2,1-2H3
InChIKeyZVNKKIIDOSZYES-UHFFFAOYSA-N
XLogP2.23
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(1-pyrrolidin-1-ylethyl)phenol
CID 82974867
2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol
CID 82976686
4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol
CID 82975278
2-[1-(4-ethyl-4-methylpiperidin-1-yl)ethyl]-5-fluorophenol
CID 82979712
5-fluoro-2-[1-(2-propan-2-ylpyrrolidin-1-yl)ethyl]phenol
CID 82982794
2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol
CID 103542218
2-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-fluorophenol
CID 104961921
2-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-5-fluorophenol
CID 82980035
1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid
CID 65072301
5-fluoro-2-[1-(piperidin-1-ylamino)ethyl]phenol
CID 83007049
5-methoxy-2-(1-pyrrolidin-1-ylethyl)phenol
CID 82974711
(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 113346238

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol?
The IUPAC name of 5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol (CID 82974158) is 5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol.
What is the SMILES notation for 5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol?
The canonical SMILES for 5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol is CC(c1ccc(F)cc1O)N1CCCN(C)CC1.
What is the InChIKey of 5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol?
The InChIKey is ZVNKKIIDOSZYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-11(13-5-4-12(15)10-14(13)18)17-7-3-6-16(2)8-9-17/h4-5,10-11,18H,3,6-9H2,1-2H3.
What are the key properties of 5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol?
5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol has a molecular weight of 252.33 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol is sourced from PubChem (CID 82974158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).