3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline

C13H20FN3 — CID 112645892

IUPAC3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline
SMILESCCN1CCN(Cc2cc(N)cc(F)c2)CC1
InChIInChI=1S/C13H20FN3/c1-2-16-3-5-17(6-4-16)10-11-7-12(14)9-13(15)8-11/h7-9H,2-6,10,15H2,1H3
InChIKeyGTCZGWIYQHIOOH-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.55
Rot. Bonds3

About 3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline

3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline (PubChem CID 112645892) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline
PubChem CID112645892
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline
SMILESCCN1CCN(Cc2cc(N)cc(F)c2)CC1
InChIInChI=1S/C13H20FN3/c1-2-16-3-5-17(6-4-16)10-11-7-12(14)9-13(15)8-11/h7-9H,2-6,10,15H2,1H3
InChIKeyGTCZGWIYQHIOOH-UHFFFAOYSA-N
XLogP1.55
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646016
3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
CID 58659410
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646168
3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646026
1-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 118088070
2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107214059
1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 112646089
3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline
CID 115980050
4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroaniline
CID 63188373
1-[(3-amino-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 112646139
3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline
CID 112646194
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline
CID 112645902

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline?
The IUPAC name of 3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline (CID 112645892) is 3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline?
The canonical SMILES for 3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline is CCN1CCN(Cc2cc(N)cc(F)c2)CC1.
What is the InChIKey of 3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline?
The InChIKey is GTCZGWIYQHIOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3/c1-2-16-3-5-17(6-4-16)10-11-7-12(14)9-13(15)8-11/h7-9H,2-6,10,15H2,1H3.
What are the key properties of 3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline?
3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline has a molecular weight of 237.32 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline is sourced from PubChem (CID 112645892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).