3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline

C14H22FN3O — CID 82889797

IUPAC3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
SMILESCOc1ccc(NCCN2CCN(C)CC2)cc1F
InChIInChI=1S/C14H22FN3O/c1-17-7-9-18(10-8-17)6-5-16-12-3-4-14(19-2)13(15)11-12/h3-4,11,16H,5-10H2,1-2H3
InChIKeyXKTBVZVENIKWSQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.49
Rot. Bonds5

About 3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline

3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline (PubChem CID 82889797) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
PubChem CID82889797
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
SMILESCOc1ccc(NCCN2CCN(C)CC2)cc1F
InChIInChI=1S/C14H22FN3O/c1-17-7-9-18(10-8-17)6-5-16-12-3-4-14(19-2)13(15)11-12/h3-4,11,16H,5-10H2,1-2H3
InChIKeyXKTBVZVENIKWSQ-UHFFFAOYSA-N
XLogP1.49
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-fluoro-4-methoxyanilino)ethyl]imidazolidin-2-one
CID 43380794
2-methoxy-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 79019437
3-fluoro-4-methoxy-N-(2-methoxyethyl)aniline
CID 43380738
3-chloro-4-methoxy-N-(2-piperidin-1-ylethyl)aniline
CID 54806952
2-methyl-4-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,4-diamine
CID 54861120
4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889277
3-fluoro-4-methoxy-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172561
3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
CID 54960944
N-decyl-3-fluoro-4-methoxyaniline
CID 63489598
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfanylaniline
CID 82889276
methyl 4-(3-fluoro-4-methoxyanilino)butanoate
CID 43380727
4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82096092

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The IUPAC name of 3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline (CID 82889797) is 3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The canonical SMILES for 3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline is COc1ccc(NCCN2CCN(C)CC2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The InChIKey is XKTBVZVENIKWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-17-7-9-18(10-8-17)6-5-16-12-3-4-14(19-2)13(15)11-12/h3-4,11,16H,5-10H2,1-2H3.
What are the key properties of 3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline has a molecular weight of 267.35 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline is sourced from PubChem (CID 82889797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).