4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine

C13H21FN2O — CID 103590454

IUPAC4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine
SMILESCCCC(COC)Nc1cc(C)c(F)cc1N
InChIInChI=1S/C13H21FN2O/c1-4-5-10(8-17-3)16-13-6-9(2)11(14)7-12(13)15/h6-7,10,16H,4-5,8,15H2,1-3H3
InChIKeyVZOXBHPXBKMOOB-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.94
Rot. Bonds6

About 4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine

4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine (PubChem CID 103590454) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine
PubChem CID103590454
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine
SMILESCCCC(COC)Nc1cc(C)c(F)cc1N
InChIInChI=1S/C13H21FN2O/c1-4-5-10(8-17-3)16-13-6-9(2)11(14)7-12(13)15/h6-7,10,16H,4-5,8,15H2,1-3H3
InChIKeyVZOXBHPXBKMOOB-UHFFFAOYSA-N
XLogP2.94
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.94
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-iodo-2-N-(1-methoxypentan-2-yl)benzene-1,2-diamine
CID 66099739
2-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine
CID 114048264
2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine
CID 113334355
4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine
CID 103590251
4-fluoro-1-N-hexan-3-yl-5-propoxybenzene-1,2-diamine
CID 63592455
4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine
CID 114281304
4-ethoxy-5-fluoro-2-N-hexan-3-ylbenzene-1,2-diamine
CID 63592175
4,5-dimethyl-2-N-pentan-2-ylbenzene-1,2-diamine
CID 107886633
4-N-(4-fluoro-2-methylphenyl)-5-methoxypentane-1,4-diamine
CID 103387298
3-(2-amino-4-fluoro-5-methylanilino)-4,4-dimethylpentan-1-ol
CID 106348410
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol
CID 106153751
4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine
CID 103590438

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine (CID 103590454) is 4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine is CCCC(COC)Nc1cc(C)c(F)cc1N.
What is the InChIKey of 4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine?
The InChIKey is VZOXBHPXBKMOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-4-5-10(8-17-3)16-13-6-9(2)11(14)7-12(13)15/h6-7,10,16H,4-5,8,15H2,1-3H3.
What are the key properties of 4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine?
4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine has a molecular weight of 240.32 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 103590454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).