2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol

C13H20FNO — CID 82977411

IUPAC2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol
SMILESCCC(C)N(C)C(C)c1ccc(F)cc1O
InChIInChI=1S/C13H20FNO/c1-5-9(2)15(4)10(3)12-7-6-11(14)8-13(12)16/h6-10,16H,5H2,1-4H3
InChIKeyZDPHLFKECZEHDM-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.32
Rot. Bonds4

About 2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol

2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol (PubChem CID 82977411) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol
PubChem CID82977411
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol
SMILESCCC(C)N(C)C(C)c1ccc(F)cc1O
InChIInChI=1S/C13H20FNO/c1-5-9(2)15(4)10(3)12-7-6-11(14)8-13(12)16/h6-10,16H,5H2,1-4H3
InChIKeyZDPHLFKECZEHDM-UHFFFAOYSA-N
XLogP3.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(dibutylamino)ethyl]-5-fluorophenol
CID 82974153
4-fluoro-2-[1-[methyl(pentan-2-yl)amino]ethyl]phenol
CID 82977766
2-[1-(4-fluoro-2-hydroxyphenyl)ethyl-methylamino]acetamide
CID 82977734
2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-fluorophenol
CID 104582209
2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol
CID 107871890
2-[(2-amino-2-oxoethyl)-[1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]acetamide
CID 82979371
5-fluoro-2-[1-(4-methoxy-N-methylanilino)ethyl]phenol
CID 82978158
2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol
CID 82981552
3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid
CID 65058577
5-fluoro-2-[1-(1-hydroxybutan-2-ylamino)ethyl]phenol
CID 63064953
5-methoxy-2-[1-[methyl(pentan-3-yl)amino]ethyl]phenol
CID 82976674
5-fluoro-2-[1-(propylamino)ethyl]phenol
CID 63064581

Frequently Asked Questions

What is the IUPAC name of 2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol (CID 82977411) is 2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol is CCC(C)N(C)C(C)c1ccc(F)cc1O.
What is the InChIKey of 2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol?
The InChIKey is ZDPHLFKECZEHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO/c1-5-9(2)15(4)10(3)12-7-6-11(14)8-13(12)16/h6-10,16H,5H2,1-4H3.
What are the key properties of 2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol?
2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol has a molecular weight of 225.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol is sourced from PubChem (CID 82977411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).