4-[[(3-ethoxycyclobutyl)amino]methyl]-2-fluoroaniline

C13H19FN2O — CID 114119839

IUPAC4-[[(3-ethoxycyclobutyl)amino]methyl]-2-fluoroaniline
SMILESCCOC1CC(NCc2ccc(N)c(F)c2)C1
InChIInChI=1S/C13H19FN2O/c1-2-17-11-6-10(7-11)16-8-9-3-4-13(15)12(14)5-9/h3-5,10-11,16H,2,6-8,15H2,1H3
InChIKeyGITCBKPBSJNJBC-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.07
Rot. Bonds5

About 4-[[(3-ethoxycyclobutyl)amino]methyl]-2-fluoroaniline

4-[[(3-ethoxycyclobutyl)amino]methyl]-2-fluoroaniline (PubChem CID 114119839) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-[[(3-ethoxycyclobutyl)amino]methyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[[(3-ethoxycyclobutyl)amino]methyl]-2-fluoroaniline
PubChem CID114119839
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name4-[[(3-ethoxycyclobutyl)amino]methyl]-2-fluoroaniline
SMILESCCOC1CC(NCc2ccc(N)c(F)c2)C1
InChIInChI=1S/C13H19FN2O/c1-2-17-11-6-10(7-11)16-8-9-3-4-13(15)12(14)5-9/h3-5,10-11,16H,2,6-8,15H2,1H3
InChIKeyGITCBKPBSJNJBC-UHFFFAOYSA-N
XLogP2.07
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dibromophenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 102610336
4-[[(3-ethoxycyclobutyl)amino]methyl]-N,N-dimethylaniline
CID 112553007
4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline
CID 114547589
3-ethoxy-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]cyclobutan-1-amine
CID 103920966
N-(4-amino-3-fluorophenyl)-2-(3-ethoxycyclobutyl)acetamide
CID 103161664
3-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]cyclobutan-1-amine
CID 103270597
5-[[(3-ethoxycyclobutyl)amino]methyl]furan-2-carbonitrile
CID 102610289
4-[[(3-ethoxycyclobutyl)amino]methyl]-N-methylbenzamide
CID 112553050
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 102610287
N-[(5-bromothiophen-3-yl)methyl]-3-ethoxycyclobutan-1-amine
CID 103917694
4-[[(3-ethoxycyclobutyl)amino]methyl]-2,6-dimethoxyphenol
CID 103917436
N-[[4-(2-aminoethyl)phenyl]methyl]-3-methoxycyclobutan-1-amine
CID 114119863

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethoxycyclobutyl)amino]methyl]-2-fluoroaniline?
The IUPAC name of 4-[[(3-ethoxycyclobutyl)amino]methyl]-2-fluoroaniline (CID 114119839) is 4-[[(3-ethoxycyclobutyl)amino]methyl]-2-fluoroaniline.
What is the SMILES notation for 4-[[(3-ethoxycyclobutyl)amino]methyl]-2-fluoroaniline?
The canonical SMILES for 4-[[(3-ethoxycyclobutyl)amino]methyl]-2-fluoroaniline is CCOC1CC(NCc2ccc(N)c(F)c2)C1.
What is the InChIKey of 4-[[(3-ethoxycyclobutyl)amino]methyl]-2-fluoroaniline?
The InChIKey is GITCBKPBSJNJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-2-17-11-6-10(7-11)16-8-9-3-4-13(15)12(14)5-9/h3-5,10-11,16H,2,6-8,15H2,1H3.
What are the key properties of 4-[[(3-ethoxycyclobutyl)amino]methyl]-2-fluoroaniline?
4-[[(3-ethoxycyclobutyl)amino]methyl]-2-fluoroaniline has a molecular weight of 238.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethoxycyclobutyl)amino]methyl]-2-fluoroaniline is sourced from PubChem (CID 114119839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).