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

C14H20FN3 — CID 112646026

IUPAC3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline
SMILESNc1cc(F)cc(CN2CCN(C3CC3)CC2)c1
InChIInChI=1S/C14H20FN3/c15-12-7-11(8-13(16)9-12)10-17-3-5-18(6-4-17)14-1-2-14/h7-9,14H,1-6,10,16H2
InChIKeyNAIFDYCANNWVET-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.69
Rot. Bonds3

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

3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline (PubChem CID 112646026) has the molecular formula C14H20FN3 and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline
PubChem CID112646026
Molecular FormulaC14H20FN3
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline
SMILESNc1cc(F)cc(CN2CCN(C3CC3)CC2)c1
InChIInChI=1S/C14H20FN3/c15-12-7-11(8-13(16)9-12)10-17-3-5-18(6-4-17)14-1-2-14/h7-9,14H,1-6,10,16H2
InChIKeyNAIFDYCANNWVET-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'}

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Related Compounds

3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112645892
3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646016
1-[(3-amino-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 112646139
4-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]aniline
CID 155109173
4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline
CID 64768462
2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107214059
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646168
3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline
CID 115980050
1-(1-benzylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine
CID 1361233
3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline
CID 112646194
1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 112646089
1-[(3-bromo-4-fluorophenyl)methyl]-4-cyclopropylpiperazine
CID 47646907

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline?
The IUPAC name of 3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline (CID 112646026) is 3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline?
The canonical SMILES for 3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline is Nc1cc(F)cc(CN2CCN(C3CC3)CC2)c1.
What is the InChIKey of 3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline?
The InChIKey is NAIFDYCANNWVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3/c15-12-7-11(8-13(16)9-12)10-17-3-5-18(6-4-17)14-1-2-14/h7-9,14H,1-6,10,16H2.
What are the key properties of 3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline?
3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-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 3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline is sourced from PubChem (CID 112646026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).