N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline

C14H22FNO2 — CID 113399744

IUPACN-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline
SMILESCCCCOCCNc1ccc(OCC)c(F)c1
InChIInChI=1S/C14H22FNO2/c1-3-5-9-17-10-8-16-12-6-7-14(18-4-2)13(15)11-12/h6-7,11,16H,3-5,8-10H2,1-2H3
InChIKeyOMBIZVFOLPKPSY-UHFFFAOYSA-N
MW255.33 g/mol
LogP3.45
Rot. Bonds9

About N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline

N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline (PubChem CID 113399744) has the molecular formula C14H22FNO2 and a molecular weight of 255.33 g/mol. Its IUPAC name is N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline.

Molecular Properties

Compound NameN-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline
PubChem CID113399744
Molecular FormulaC14H22FNO2
Molecular Weight255.33 g/mol
Exact Mass255.16
IUPAC NameN-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline
SMILESCCCCOCCNc1ccc(OCC)c(F)c1
InChIInChI=1S/C14H22FNO2/c1-3-5-9-17-10-8-16-12-6-7-14(18-4-2)13(15)11-12/h6-7,11,16H,3-5,8-10H2,1-2H3
InChIKeyOMBIZVFOLPKPSY-UHFFFAOYSA-N
XLogP3.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline 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

N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
N-(2-butoxyethyl)-4-fluoroaniline
CID 61482924
N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 115206242
2-butoxy-N-[2-(2,4-difluorophenoxy)ethyl]ethanamine
CID 55088257
4-ethoxy-3-fluoro-N-methylaniline
CID 68516738
1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 115222000
N-butyl-3-(chloromethyl)-4-ethoxyaniline
CID 65024868
N-(4-ethoxy-3-fluorophenyl)butane-1-sulfonamide
CID 110777401
4-ethoxy-3-fluoro-N-(2-piperidin-4-ylethyl)aniline
CID 115211522
3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 103178421

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline?
The IUPAC name of N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline (CID 113399744) is N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline.
What is the SMILES notation for N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline?
The canonical SMILES for N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline is CCCCOCCNc1ccc(OCC)c(F)c1.
What is the InChIKey of N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline?
The InChIKey is OMBIZVFOLPKPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2/c1-3-5-9-17-10-8-16-12-6-7-14(18-4-2)13(15)11-12/h6-7,11,16H,3-5,8-10H2,1-2H3.
What are the key properties of N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline?
N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline has a molecular weight of 255.33 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline is sourced from PubChem (CID 113399744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).