4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol

C14H21F2NO2 — CID 115680041

IUPAC4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol
SMILESCCCCOCCCNCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C14H21F2NO2/c1-2-3-6-19-7-4-5-17-10-11-8-12(15)14(18)13(16)9-11/h8-9,17-18H,2-7,10H2,1H3
InChIKeyJXGZIZWNMFLASC-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.97
Rot. Bonds9

About 4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol

4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol (PubChem CID 115680041) has the molecular formula C14H21F2NO2 and a molecular weight of 273.32 g/mol. Its IUPAC name is 4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol
PubChem CID115680041
Molecular FormulaC14H21F2NO2
Molecular Weight273.32 g/mol
Exact Mass273.15
IUPAC Name4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol
SMILESCCCCOCCCNCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C14H21F2NO2/c1-2-3-6-19-7-4-5-17-10-11-8-12(15)14(18)13(16)9-11/h8-9,17-18H,2-7,10H2,1H3
InChIKeyJXGZIZWNMFLASC-UHFFFAOYSA-N
XLogP2.97
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol 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

2,6-difluoro-4-[(octylamino)methyl]phenol
CID 115566997
2,6-difluoro-4-[[4-(2-methoxyethoxy)butylamino]methyl]phenol
CID 115680060
3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 115595668
N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 79891496
3-butoxy-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 115748160
4-(ethylaminomethyl)-2,6-difluorophenol
CID 79832688
2,6-difluoro-4-[[3-(furan-2-ylmethoxy)propylamino]methyl]phenol
CID 79832671
2,6-difluoro-4-[[2-(2-methylpropoxy)ethylamino]methyl]phenol
CID 113251415
2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 79831222
2,6-difluoro-4-[(3-methylsulfinylpropylamino)methyl]phenol
CID 113251430
3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine
CID 29223105
N-[(3,5-dichlorophenyl)methyl]-3-propoxypropan-1-amine
CID 82941583

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol?
The IUPAC name of 4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol (CID 115680041) is 4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol.
What is the SMILES notation for 4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol?
The canonical SMILES for 4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol is CCCCOCCCNCc1cc(F)c(O)c(F)c1.
What is the InChIKey of 4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol?
The InChIKey is JXGZIZWNMFLASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO2/c1-2-3-6-19-7-4-5-17-10-11-8-12(15)14(18)13(16)9-11/h8-9,17-18H,2-7,10H2,1H3.
What are the key properties of 4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol?
4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol has a molecular weight of 273.32 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol is sourced from PubChem (CID 115680041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).