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

C12H19FN2OS — CID 113476979

IUPAC4-fluoro-5-methoxy-1-N-(4-methylsulfanylbutan-2-yl)benzene-1,2-diamine
SMILESCOc1cc(NC(C)CCSC)c(N)cc1F
InChIInChI=1S/C12H19FN2OS/c1-8(4-5-17-3)15-11-7-12(16-2)9(13)6-10(11)14/h6-8,15H,4-5,14H2,1-3H3
InChIKeyIPOLHJDRYAIIOV-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.97
Rot. Bonds6

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

4-fluoro-5-methoxy-1-N-(4-methylsulfanylbutan-2-yl)benzene-1,2-diamine (PubChem CID 113476979) has the molecular formula C12H19FN2OS and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-1-N-(4-methylsulfanylbutan-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methoxy-1-N-(4-methylsulfanylbutan-2-yl)benzene-1,2-diamine
PubChem CID113476979
Molecular FormulaC12H19FN2OS
Molecular Weight258.36 g/mol
Exact Mass258.12
IUPAC Name4-fluoro-5-methoxy-1-N-(4-methylsulfanylbutan-2-yl)benzene-1,2-diamine
SMILESCOc1cc(NC(C)CCSC)c(N)cc1F
InChIInChI=1S/C12H19FN2OS/c1-8(4-5-17-3)15-11-7-12(16-2)9(13)6-10(11)14/h6-8,15H,4-5,14H2,1-3H3
InChIKeyIPOLHJDRYAIIOV-UHFFFAOYSA-N
XLogP2.97
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-5-fluoro-2-N-(5-methylhexan-2-yl)benzene-1,2-diamine
CID 63926092
4-fluoro-5-methoxy-1-N-(1-pyrazol-1-ylpropan-2-yl)benzene-1,2-diamine
CID 55218001
4-fluoro-1-N-(1-methoxypropan-2-yl)-5-propan-2-yloxybenzene-1,2-diamine
CID 55216085
4-fluoro-5-methoxy-1-N-(2-methoxypropyl)benzene-1,2-diamine
CID 102694545
2-fluoro-5-methoxy-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine
CID 107258627
2-(2-amino-4-fluoro-5-methoxyanilino)-3-methylbutanamide
CID 106343926
4-fluoro-5-methoxy-1-N-(2-methylbutyl)benzene-1,2-diamine
CID 63597325
methyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate
CID 114278357
1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103460154
4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine
CID 104758804
4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine
CID 63599083
4,5-dimethyl-2-N-pentan-2-ylbenzene-1,2-diamine
CID 107886633

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-1-N-(4-methylsulfanylbutan-2-yl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methoxy-1-N-(4-methylsulfanylbutan-2-yl)benzene-1,2-diamine (CID 113476979) is 4-fluoro-5-methoxy-1-N-(4-methylsulfanylbutan-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methoxy-1-N-(4-methylsulfanylbutan-2-yl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methoxy-1-N-(4-methylsulfanylbutan-2-yl)benzene-1,2-diamine is COc1cc(NC(C)CCSC)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-1-N-(4-methylsulfanylbutan-2-yl)benzene-1,2-diamine?
The InChIKey is IPOLHJDRYAIIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2OS/c1-8(4-5-17-3)15-11-7-12(16-2)9(13)6-10(11)14/h6-8,15H,4-5,14H2,1-3H3.
What are the key properties of 4-fluoro-5-methoxy-1-N-(4-methylsulfanylbutan-2-yl)benzene-1,2-diamine?
4-fluoro-5-methoxy-1-N-(4-methylsulfanylbutan-2-yl)benzene-1,2-diamine has a molecular weight of 258.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-1-N-(4-methylsulfanylbutan-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 113476979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).