4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine

C14H17FN2OS — CID 63591947

IUPAC4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
SMILESCCCOc1cc(NCc2ccsc2)c(N)cc1F
InChIInChI=1S/C14H17FN2OS/c1-2-4-18-14-7-13(12(16)6-11(14)15)17-8-10-3-5-19-9-10/h3,5-7,9,17H,2,4,8,16H2,1H3
InChIKeyLMNSFAJVMWKYLG-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.87
Rot. Bonds6

About 4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine

4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine (PubChem CID 63591947) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
PubChem CID63591947
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC Name4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
SMILESCCCOc1cc(NCc2ccsc2)c(N)cc1F
InChIInChI=1S/C14H17FN2OS/c1-2-4-18-14-7-13(12(16)6-11(14)15)17-8-10-3-5-19-9-10/h3,5-7,9,17H,2,4,8,16H2,1H3
InChIKeyLMNSFAJVMWKYLG-UHFFFAOYSA-N
XLogP3.87
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-1-N-[(2-fluorophenyl)methyl]-5-propoxybenzene-1,2-diamine
CID 63592209
4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine
CID 63592969
4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine
CID 83005171
2-(2-amino-5-ethoxy-4-fluoroanilino)-1-thiophen-3-ylethanol
CID 106434546
4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine
CID 55216858
3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide
CID 63591924
3-(2-amino-4-fluoro-5-propoxyanilino)-2-hydroxypropanamide
CID 106166701
3,5-difluoro-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 115506987
1-N-(2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592569
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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine (CID 63591947) is 4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine is CCCOc1cc(NCc2ccsc2)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine?
The InChIKey is LMNSFAJVMWKYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-2-4-18-14-7-13(12(16)6-11(14)15)17-8-10-3-5-19-9-10/h3,5-7,9,17H,2,4,8,16H2,1H3.
What are the key properties of 4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine?
4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine has a molecular weight of 280.37 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 63591947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).