4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine

C12H19FN2O — CID 103590251

IUPAC4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine
SMILESCOCC(C)CNc1cc(C)c(F)cc1N
InChIInChI=1S/C12H19FN2O/c1-8(7-16-3)6-15-12-4-9(2)10(13)5-11(12)14/h4-5,8,15H,6-7,14H2,1-3H3
InChIKeyQLWCZVVABBFCKG-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.41
Rot. Bonds5

About 4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine

4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine (PubChem CID 103590251) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is 4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine
PubChem CID103590251
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC Name4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine
SMILESCOCC(C)CNc1cc(C)c(F)cc1N
InChIInChI=1S/C12H19FN2O/c1-8(7-16-3)6-15-12-4-9(2)10(13)5-11(12)14/h4-5,8,15H,6-7,14H2,1-3H3
InChIKeyQLWCZVVABBFCKG-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
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

3-(2-amino-4-fluoro-5-methylanilino)-2-methylpropan-1-ol
CID 103590479
4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine
CID 103590454
4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine
CID 63597325
4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline
CID 116500771
1-(2-amino-5-bromo-4-fluoroanilino)-3-methoxypropan-2-ol
CID 116735989
3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline
CID 116501289
1-(2-amino-4-fluoro-5-methylanilino)-2-methylpropan-2-ol
CID 103590481
4-methoxy-N-(3-methoxy-2-methylpropyl)-2-methylaniline
CID 116501292
4-fluoro-5-methyl-1-N-(2-methylprop-2-enyl)benzene-1,2-diamine
CID 103590813
4-fluoro-5-methoxy-1-N-(2-methoxypropyl)benzene-1,2-diamine
CID 102694545
7-fluoro-8-N-(3-methoxy-2-methylpropyl)quinoline-5,8-diamine
CID 83164289
1-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 114097592

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine (CID 103590251) is 4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine is COCC(C)CNc1cc(C)c(F)cc1N.
What is the InChIKey of 4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine?
The InChIKey is QLWCZVVABBFCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-8(7-16-3)6-15-12-4-9(2)10(13)5-11(12)14/h4-5,8,15H,6-7,14H2,1-3H3.
What are the key properties of 4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine?
4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine has a molecular weight of 226.29 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 103590251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).