4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline

C13H20FN3 — CID 115238533

IUPAC4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline
SMILESCc1cc(NCC2CN(C)CCN2)ccc1F
InChIInChI=1S/C13H20FN3/c1-10-7-11(3-4-13(10)14)16-8-12-9-17(2)6-5-15-12/h3-4,7,12,15-16H,5-6,8-9H2,1-2H3
InChIKeyGSTACFPUPBRQHD-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.45
Rot. Bonds3

About 4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline

4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline (PubChem CID 115238533) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline
PubChem CID115238533
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline
SMILESCc1cc(NCC2CN(C)CCN2)ccc1F
InChIInChI=1S/C13H20FN3/c1-10-7-11(3-4-13(10)14)16-8-12-9-17(2)6-5-15-12/h3-4,7,12,15-16H,5-6,8-9H2,1-2H3
InChIKeyGSTACFPUPBRQHD-UHFFFAOYSA-N
XLogP1.45
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-1-(4-methylpiperazin-2-yl)methanamine
CID 115238653
N-[(4-methylpiperazin-2-yl)methyl]naphthalen-2-amine
CID 115238597
4-fluoro-N,3-dimethyl-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline
CID 115239371
N-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 115238582
3-methyl-N-[(4-methylpiperazin-2-yl)methyl]thiophen-2-amine
CID 115238602
3-[(5-chloro-2-methylphenyl)methyl]-1-methylpiperazine
CID 82292400
5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline
CID 115239342
1-(4-methylpiperazin-2-yl)-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 115238665
N-(cyclohex-3-en-1-ylmethyl)-4-fluoro-3-methylaniline
CID 62810912
3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline
CID 115238616
3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine
CID 117034403
1-(4-methylpiperazin-2-yl)-N-[(2,3,4-trimethylphenyl)methyl]methanamine
CID 115238690

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline?
The IUPAC name of 4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline (CID 115238533) is 4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline.
What is the SMILES notation for 4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline?
The canonical SMILES for 4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline is Cc1cc(NCC2CN(C)CCN2)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline?
The InChIKey is GSTACFPUPBRQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3/c1-10-7-11(3-4-13(10)14)16-8-12-9-17(2)6-5-15-12/h3-4,7,12,15-16H,5-6,8-9H2,1-2H3.
What are the key properties of 4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline?
4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline has a molecular weight of 237.32 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline is sourced from PubChem (CID 115238533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).