4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline

C14H20FN3 — CID 64768462

IUPAC4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline
SMILESNc1ccc(CN2CCN(C3CC3)CC2)c(F)c1
InChIInChI=1S/C14H20FN3/c15-14-9-12(16)2-1-11(14)10-17-5-7-18(8-6-17)13-3-4-13/h1-2,9,13H,3-8,10,16H2
InChIKeyJTFIXRZJYKEDTI-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.69
Rot. Bonds3

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

4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline (PubChem CID 64768462) has the molecular formula C14H20FN3 and a molecular weight of 249.33 g/mol. Its IUPAC name is 4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline
PubChem CID64768462
Molecular FormulaC14H20FN3
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline
SMILESNc1ccc(CN2CCN(C3CC3)CC2)c(F)c1
InChIInChI=1S/C14H20FN3/c15-14-9-12(16)2-1-11(14)10-17-5-7-18(8-6-17)13-3-4-13/h1-2,9,13H,3-8,10,16H2
InChIKeyJTFIXRZJYKEDTI-UHFFFAOYSA-N
XLogP1.69
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-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-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 64768274
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 64770609
3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline
CID 64769448
3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646026
1-cyclopentyl-4-[(2-fluorophenyl)methyl]piperazine
CID 740956
1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107403903
4-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]aniline
CID 155109173
1-[(3-bromo-4-fluorophenyl)methyl]-4-cyclopropylpiperazine
CID 47646907
3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 61441581
3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline
CID 178034876
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline
CID 82746595
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760705

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline?
The IUPAC name of 4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline (CID 64768462) is 4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline?
The canonical SMILES for 4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline is Nc1ccc(CN2CCN(C3CC3)CC2)c(F)c1.
What is the InChIKey of 4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline?
The InChIKey is JTFIXRZJYKEDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3/c15-14-9-12(16)2-1-11(14)10-17-5-7-18(8-6-17)13-3-4-13/h1-2,9,13H,3-8,10,16H2.
What are the key properties of 4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline?
4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline has a molecular weight of 249.33 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline is sourced from PubChem (CID 64768462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).