4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine

C14H23FN4O — CID 83005171

IUPAC4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(NN2CCN(C)CC2)c(N)cc1F
InChIInChI=1S/C14H23FN4O/c1-3-8-20-14-10-13(12(16)9-11(14)15)17-19-6-4-18(2)5-7-19/h9-10,17H,3-8,16H2,1-2H3
InChIKeyYXGDADCLHZEQAO-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.77
Rot. Bonds5

About 4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine

4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine (PubChem CID 83005171) has the molecular formula C14H23FN4O and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine
PubChem CID83005171
Molecular FormulaC14H23FN4O
Molecular Weight282.36 g/mol
Exact Mass282.19
IUPAC Name4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(NN2CCN(C)CC2)c(N)cc1F
InChIInChI=1S/C14H23FN4O/c1-3-8-20-14-10-13(12(16)9-11(14)15)17-19-6-4-18(2)5-7-19/h9-10,17H,3-8,16H2,1-2H3
InChIKeyYXGDADCLHZEQAO-UHFFFAOYSA-N
XLogP1.77
TPSA53.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 63591947
4-fluoro-1-N-hexan-3-yl-5-propoxybenzene-1,2-diamine
CID 63592455
4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine
CID 80684848
2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol
CID 107864615
4-fluoro-1-N-(2-methylcyclopentyl)-5-propoxybenzene-1,2-diamine
CID 63592295
5-fluoro-2-piperazin-1-yl-4-propoxyaniline
CID 63593326
2-(4-ethylpiperazin-1-yl)-5-fluoro-4-propoxyaniline
CID 63593438
4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine
CID 103062409
1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 64740895
1-N-(2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592569
4-fluoro-1-N-[(2-fluorophenyl)methyl]-5-propoxybenzene-1,2-diamine
CID 63592209
1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63593147

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine (CID 83005171) is 4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine is CCCOc1cc(NN2CCN(C)CC2)c(N)cc1F.
What is the InChIKey of 4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine?
The InChIKey is YXGDADCLHZEQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN4O/c1-3-8-20-14-10-13(12(16)9-11(14)15)17-19-6-4-18(2)5-7-19/h9-10,17H,3-8,16H2,1-2H3.
What are the key properties of 4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine?
4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine has a molecular weight of 282.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine is sourced from PubChem (CID 83005171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).