4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine

C12H19FN2O — CID 63597325

IUPAC4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine
SMILESCCC(C)CNc1cc(OC)c(F)cc1N
InChIInChI=1S/C12H19FN2O/c1-4-8(2)7-15-11-6-12(16-3)9(13)5-10(11)14/h5-6,8,15H,4,7,14H2,1-3H3
InChIKeyYZRQJCFTPRUADN-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.87
Rot. Bonds5

About 4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine

4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine (PubChem CID 63597325) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine
PubChem CID63597325
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC Name4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine
SMILESCCC(C)CNc1cc(OC)c(F)cc1N
InChIInChI=1S/C12H19FN2O/c1-4-8(2)7-15-11-6-12(16-3)9(13)5-10(11)14/h5-6,8,15H,4,7,14H2,1-3H3
InChIKeyYZRQJCFTPRUADN-UHFFFAOYSA-N
XLogP2.87
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-5-methoxy-1-N-(2-methoxypropyl)benzene-1,2-diamine
CID 102694545
1-N-(2-ethylhexyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 107819798
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
1-N-[2-(dimethylamino)propyl]-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 55217444
4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine
CID 63599083
4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine
CID 63592733
1-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-3-ethylpentan-2-ol
CID 106284308
4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol
CID 106840294
4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine
CID 103590251
2-[(2-amino-4-fluoro-5-methoxyanilino)methyl]-2-ethylbutan-1-ol
CID 106251260
2-(2-amino-4-fluoro-5-methoxyanilino)-N-ethylacetamide
CID 63600102

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine (CID 63597325) is 4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine is CCC(C)CNc1cc(OC)c(F)cc1N.
What is the InChIKey of 4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine?
The InChIKey is YZRQJCFTPRUADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-4-8(2)7-15-11-6-12(16-3)9(13)5-10(11)14/h5-6,8,15H,4,7,14H2,1-3H3.
What are the key properties of 4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine?
4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine has a molecular weight of 226.29 g/mol, XLogP of 2.87, 5 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-(2-methylbutyl)benzene-1,2-diamine is sourced from PubChem (CID 63597325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).