4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine

C10H13FN2O — CID 63599083

IUPAC4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine
SMILESC=CCNc1cc(OC)c(F)cc1N
InChIInChI=1S/C10H13FN2O/c1-3-4-13-9-6-10(14-2)7(11)5-8(9)12/h3,5-6,13H,1,4,12H2,2H3
InChIKeyAQERKULELNZEJO-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.01
Rot. Bonds4

About 4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine

4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine (PubChem CID 63599083) has the molecular formula C10H13FN2O and a molecular weight of 196.22 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine
PubChem CID63599083
Molecular FormulaC10H13FN2O
Molecular Weight196.22 g/mol
Exact Mass196.10
IUPAC Name4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine
SMILESC=CCNc1cc(OC)c(F)cc1N
InChIInChI=1S/C10H13FN2O/c1-3-4-13-9-6-10(14-2)7(11)5-8(9)12/h3,5-6,13H,1,4,12H2,2H3
InChIKeyAQERKULELNZEJO-UHFFFAOYSA-N
XLogP2.01
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-5-methoxy-1-N-(2-methoxypropyl)benzene-1,2-diamine
CID 102694545
4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine
CID 104758804
1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103460154
4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine
CID 63597325
4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol
CID 106840294
1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63599783
3-fluoro-4-methoxy-N-prop-2-enylaniline
CID 62141069
4-fluoro-5-methoxy-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 106259828
1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63597669
1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 114152744
2-[(2-amino-4-fluoro-5-methoxyanilino)methyl]-2-ethylbutan-1-ol
CID 106251260
4-[(2-amino-4-fluoro-5-methoxyanilino)methyl]cyclohexan-1-ol
CID 106120140

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine (CID 63599083) is 4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine is C=CCNc1cc(OC)c(F)cc1N.
What is the InChIKey of 4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine?
The InChIKey is AQERKULELNZEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O/c1-3-4-13-9-6-10(14-2)7(11)5-8(9)12/h3,5-6,13H,1,4,12H2,2H3.
What are the key properties of 4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine?
4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine has a molecular weight of 196.22 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine is sourced from PubChem (CID 63599083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).