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

C15H24FN3 — CID 112646016

IUPAC3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline
SMILESCC(C)(C)N1CCN(Cc2cc(N)cc(F)c2)CC1
InChIInChI=1S/C15H24FN3/c1-15(2,3)19-6-4-18(5-7-19)11-12-8-13(16)10-14(17)9-12/h8-10H,4-7,11,17H2,1-3H3
InChIKeyYSLBANUMPNDLIG-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.32
Rot. Bonds2

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

3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline (PubChem CID 112646016) has the molecular formula C15H24FN3 and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline
PubChem CID112646016
Molecular FormulaC15H24FN3
Molecular Weight265.38 g/mol
Exact Mass265.20
IUPAC Name3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline
SMILESCC(C)(C)N1CCN(Cc2cc(N)cc(F)c2)CC1
InChIInChI=1S/C15H24FN3/c1-15(2,3)19-6-4-18(5-7-19)11-12-8-13(16)10-14(17)9-12/h8-10H,4-7,11,17H2,1-3H3
InChIKeyYSLBANUMPNDLIG-UHFFFAOYSA-N
XLogP2.32
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-tert-butylpiperazin-1-yl)methyl]-5-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

3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112645892
3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646026
2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107214059
4-[(4-tert-butylpiperazin-1-yl)methyl]pyridin-2-amine
CID 62464864
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
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646168
1-benzyl-4-tert-butylpiperazine
CID 3591937
1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine
CID 67328022
1-[(3-amino-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 112646139
3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
CID 58659410
3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline
CID 112646194

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline?
The IUPAC name of 3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline (CID 112646016) is 3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline?
The canonical SMILES for 3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline is CC(C)(C)N1CCN(Cc2cc(N)cc(F)c2)CC1.
What is the InChIKey of 3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline?
The InChIKey is YSLBANUMPNDLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3/c1-15(2,3)19-6-4-18(5-7-19)11-12-8-13(16)10-14(17)9-12/h8-10H,4-7,11,17H2,1-3H3.
What are the key properties of 3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline?
3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline has a molecular weight of 265.38 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline is sourced from PubChem (CID 112646016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).