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

C14H22FN3 — CID 112646168

IUPAC3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline
SMILESCCN1CCN(Cc2cc(N)cc(F)c2)CC1C
InChIInChI=1S/C14H22FN3/c1-3-18-5-4-17(9-11(18)2)10-12-6-13(15)8-14(16)7-12/h6-8,11H,3-5,9-10,16H2,1-2H3
InChIKeyBMHMHIWUSZMZOK-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.93
Rot. Bonds3

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

3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline (PubChem CID 112646168) has the molecular formula C14H22FN3 and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline
PubChem CID112646168
Molecular FormulaC14H22FN3
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline
SMILESCCN1CCN(Cc2cc(N)cc(F)c2)CC1C
InChIInChI=1S/C14H22FN3/c1-3-18-5-4-17(9-11(18)2)10-12-6-13(15)8-14(16)7-12/h6-8,11H,3-5,9-10,16H2,1-2H3
InChIKeyBMHMHIWUSZMZOK-UHFFFAOYSA-N
XLogP1.93
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.93
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-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 79710898
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2,6-difluorophenol
CID 82979964
3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112645892
3-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline
CID 63609800
3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646026
5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]pyridin-2-amine
CID 63633712
3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 112646142
1-[(3-amino-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 112646139
3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline
CID 112646194
1-ethyl-2-methyl-4-(pyridin-3-ylmethyl)piperazine
CID 150931235
3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646016
2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid
CID 63619708

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline?
The IUPAC name of 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline (CID 112646168) is 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline?
The canonical SMILES for 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline is CCN1CCN(Cc2cc(N)cc(F)c2)CC1C.
What is the InChIKey of 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline?
The InChIKey is BMHMHIWUSZMZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3/c1-3-18-5-4-17(9-11(18)2)10-12-6-13(15)8-14(16)7-12/h6-8,11H,3-5,9-10,16H2,1-2H3.
What are the key properties of 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline?
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline has a molecular weight of 251.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline is sourced from PubChem (CID 112646168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).