1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine

C13H21FN2O — CID 103460154

IUPAC1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCCC(C)(C)CNc1cc(OC)c(F)cc1N
InChIInChI=1S/C13H21FN2O/c1-5-13(2,3)8-16-11-7-12(17-4)9(14)6-10(11)15/h6-7,16H,5,8,15H2,1-4H3
InChIKeySEMDAONMXQNQDV-UHFFFAOYSA-N
MW240.32 g/mol
LogP3.26
Rot. Bonds5

About 1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine

1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine (PubChem CID 103460154) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine
PubChem CID103460154
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCCC(C)(C)CNc1cc(OC)c(F)cc1N
InChIInChI=1S/C13H21FN2O/c1-5-13(2,3)8-16-11-7-12(17-4)9(14)6-10(11)15/h6-7,16H,5,8,15H2,1-4H3
InChIKeySEMDAONMXQNQDV-UHFFFAOYSA-N
XLogP3.26
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 53.26
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-methoxy-2-methylpropyl)benzene-1,2-diamine
CID 104758804
2-[(2-amino-4-fluoro-5-methoxyanilino)methyl]-2-ethylbutan-1-ol
CID 106251260
4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine
CID 63597325
4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine
CID 63599083
4-fluoro-5-methoxy-1-N-(2-methoxypropyl)benzene-1,2-diamine
CID 102694545
4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol
CID 106840294
2-(2-amino-4-fluoro-5-methoxyanilino)-N-ethylacetamide
CID 63600102
1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63599783
2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine
CID 103460178
1-N-(2-ethylhexyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 107819798
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

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The IUPAC name of 1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine (CID 103460154) is 1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine is CCC(C)(C)CNc1cc(OC)c(F)cc1N.
What is the InChIKey of 1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The InChIKey is SEMDAONMXQNQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-5-13(2,3)8-16-11-7-12(17-4)9(14)6-10(11)15/h6-7,16H,5,8,15H2,1-4H3.
What are the key properties of 1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine has a molecular weight of 240.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine is sourced from PubChem (CID 103460154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).