3-fluoro-2-methyl-5-(piperazin-1-ylmethyl)aniline

C12H18FN3 — CID 82509599

IUPAC3-fluoro-2-methyl-5-(piperazin-1-ylmethyl)aniline
SMILESCc1c(N)cc(CN2CCNCC2)cc1F
InChIInChI=1S/C12H18FN3/c1-9-11(13)6-10(7-12(9)14)8-16-4-2-15-3-5-16/h6-7,15H,2-5,8,14H2,1H3
InChIKeyWRPWXMUOIILRMC-UHFFFAOYSA-N
MW223.29 g/mol
LogP1.12
Rot. Bonds2

About 3-fluoro-2-methyl-5-(piperazin-1-ylmethyl)aniline

3-fluoro-2-methyl-5-(piperazin-1-ylmethyl)aniline (PubChem CID 82509599) has the molecular formula C12H18FN3 and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-fluoro-2-methyl-5-(piperazin-1-ylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-2-methyl-5-(piperazin-1-ylmethyl)aniline
PubChem CID82509599
Molecular FormulaC12H18FN3
Molecular Weight223.29 g/mol
Exact Mass223.15
IUPAC Name3-fluoro-2-methyl-5-(piperazin-1-ylmethyl)aniline
SMILESCc1c(N)cc(CN2CCNCC2)cc1F
InChIInChI=1S/C12H18FN3/c1-9-11(13)6-10(7-12(9)14)8-16-4-2-15-3-5-16/h6-7,15H,2-5,8,14H2,1H3
InChIKeyWRPWXMUOIILRMC-UHFFFAOYSA-N
XLogP1.12
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-5-(piperazin-1-ylmethyl)aniline
CID 82509242
1-[(3-fluoro-5-methoxy-4-methylphenyl)methyl]piperazine
CID 83842778
1-[(3-fluoro-2,5-dimethylphenyl)methyl]piperazine
CID 84788709
7-fluoro-1,3-dimethyl-5-(piperazin-1-ylmethyl)indole
CID 117407896
1-[(4-ethyl-3-fluorophenyl)methyl]piperazine
CID 122519320
3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)phenol
CID 117353440
4-[(3,5-difluoro-4-methylphenyl)methyl]morpholine
CID 178059917
3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid
CID 117424318
1-[1-[(3,4,5-trifluorophenyl)methyl]azetidin-3-yl]piperazine
CID 66202797
1-[2-(3-fluoro-5-methoxy-4-methylphenyl)ethyl]piperazine
CID 117384405
1-[(3-chloro-5-ethyl-4-fluorophenyl)methyl]piperazine
CID 117395460
2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline
CID 84789213

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-5-(piperazin-1-ylmethyl)aniline?
The IUPAC name of 3-fluoro-2-methyl-5-(piperazin-1-ylmethyl)aniline (CID 82509599) is 3-fluoro-2-methyl-5-(piperazin-1-ylmethyl)aniline.
What is the SMILES notation for 3-fluoro-2-methyl-5-(piperazin-1-ylmethyl)aniline?
The canonical SMILES for 3-fluoro-2-methyl-5-(piperazin-1-ylmethyl)aniline is Cc1c(N)cc(CN2CCNCC2)cc1F.
What is the InChIKey of 3-fluoro-2-methyl-5-(piperazin-1-ylmethyl)aniline?
The InChIKey is WRPWXMUOIILRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3/c1-9-11(13)6-10(7-12(9)14)8-16-4-2-15-3-5-16/h6-7,15H,2-5,8,14H2,1H3.
What are the key properties of 3-fluoro-2-methyl-5-(piperazin-1-ylmethyl)aniline?
3-fluoro-2-methyl-5-(piperazin-1-ylmethyl)aniline has a molecular weight of 223.29 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-5-(piperazin-1-ylmethyl)aniline is sourced from PubChem (CID 82509599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).