4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine

C13H19FN2O2 — CID 63598542

IUPAC4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
SMILESCOc1cc(NCCC2CCCO2)c(N)cc1F
InChIInChI=1S/C13H19FN2O2/c1-17-13-8-12(11(15)7-10(13)14)16-5-4-9-3-2-6-18-9/h7-9,16H,2-6,15H2,1H3
InChIKeyYMQIRVFWVUMBFA-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.40
Rot. Bonds5

About 4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine

4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine (PubChem CID 63598542) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
PubChem CID63598542
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Name4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
SMILESCOc1cc(NCCC2CCCO2)c(N)cc1F
InChIInChI=1S/C13H19FN2O2/c1-17-13-8-12(11(15)7-10(13)14)16-5-4-9-3-2-6-18-9/h7-9,16H,2-6,15H2,1H3
InChIKeyYMQIRVFWVUMBFA-UHFFFAOYSA-N
XLogP2.40
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.40
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-chloro-5-fluoro-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
CID 66079185
1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598879
3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65163543
4-[(2-amino-4-fluoro-5-methoxyanilino)methyl]cyclohexan-1-ol
CID 106120140
4-fluoro-5-methoxy-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
CID 63599229
5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline
CID 107260230
2-N-(2-cyclopentylethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63592338
4-amino-N-methyl-3-[2-(oxolan-2-yl)ethylamino]benzamide
CID 63357269
4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol
CID 106840294
2-methyl-3-N-[2-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 63062740
1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 114152744
4-fluoro-3-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
CID 63181207

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine (CID 63598542) is 4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine is COc1cc(NCCC2CCCO2)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
The InChIKey is YMQIRVFWVUMBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-17-13-8-12(11(15)7-10(13)14)16-5-4-9-3-2-6-18-9/h7-9,16H,2-6,15H2,1H3.
What are the key properties of 4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine has a molecular weight of 254.30 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 63598542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).