2-fluoro-3-(4-methylpentoxymethyl)aniline

C13H20FNO — CID 107347911

IUPAC2-fluoro-3-(4-methylpentoxymethyl)aniline
SMILESCC(C)CCCOCc1cccc(N)c1F
InChIInChI=1S/C13H20FNO/c1-10(2)5-4-8-16-9-11-6-3-7-12(15)13(11)14/h3,6-7,10H,4-5,8-9,15H2,1-2H3
InChIKeyZTPHOKYRCHTQJJ-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.36
Rot. Bonds6

About 2-fluoro-3-(4-methylpentoxymethyl)aniline

2-fluoro-3-(4-methylpentoxymethyl)aniline (PubChem CID 107347911) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-fluoro-3-(4-methylpentoxymethyl)aniline.

Molecular Properties

Compound Name2-fluoro-3-(4-methylpentoxymethyl)aniline
PubChem CID107347911
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name2-fluoro-3-(4-methylpentoxymethyl)aniline
SMILESCC(C)CCCOCc1cccc(N)c1F
InChIInChI=1S/C13H20FNO/c1-10(2)5-4-8-16-9-11-6-3-7-12(15)13(11)14/h3,6-7,10H,4-5,8-9,15H2,1-2H3
InChIKeyZTPHOKYRCHTQJJ-UHFFFAOYSA-N
XLogP3.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-3-(4-methylpentoxymethyl)aniline 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-fluoro-3-(3-methylbutoxymethyl)aniline
CID 107347874
2-fluoro-3-(propan-2-yloxymethyl)aniline
CID 107347884
3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline
CID 107869377
[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methanamine
CID 28996219
N'-hydroxy-2-(4-methylpentoxymethyl)benzenecarboximidamide
CID 43128393
1-fluoro-2-(3-methylbutoxymethyl)benzene
CID 91704397
2-chloro-3-(4-methylpentoxymethyl)pyridine
CID 62471573
N-ethyl-2-[2-(4-methylpentoxymethyl)phenyl]ethanamine
CID 115464625
4-methylpentyl 2-amino-6-fluorobenzoate
CID 61302884
2-fluoro-3-(thiophen-2-ylmethoxymethyl)aniline
CID 107347955
3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline
CID 107348000
4-fluoro-2-(4-methylpentoxy)aniline
CID 62377671

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(4-methylpentoxymethyl)aniline?
The IUPAC name of 2-fluoro-3-(4-methylpentoxymethyl)aniline (CID 107347911) is 2-fluoro-3-(4-methylpentoxymethyl)aniline.
What is the SMILES notation for 2-fluoro-3-(4-methylpentoxymethyl)aniline?
The canonical SMILES for 2-fluoro-3-(4-methylpentoxymethyl)aniline is CC(C)CCCOCc1cccc(N)c1F.
What is the InChIKey of 2-fluoro-3-(4-methylpentoxymethyl)aniline?
The InChIKey is ZTPHOKYRCHTQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO/c1-10(2)5-4-8-16-9-11-6-3-7-12(15)13(11)14/h3,6-7,10H,4-5,8-9,15H2,1-2H3.
What are the key properties of 2-fluoro-3-(4-methylpentoxymethyl)aniline?
2-fluoro-3-(4-methylpentoxymethyl)aniline has a molecular weight of 225.31 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(4-methylpentoxymethyl)aniline is sourced from PubChem (CID 107347911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).