4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine

C14H15FN2O — CID 63600094

IUPAC4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine
SMILESCOc1cc(Nc2cccc(C)c2)c(N)cc1F
InChIInChI=1S/C14H15FN2O/c1-9-4-3-5-10(6-9)17-13-8-14(18-2)11(15)7-12(13)16/h3-8,17H,16H2,1-2H3
InChIKeyBVXXPHWGXMSSPK-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.47
Rot. Bonds3

About 4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine

4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine (PubChem CID 63600094) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine
PubChem CID63600094
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine
SMILESCOc1cc(Nc2cccc(C)c2)c(N)cc1F
InChIInChI=1S/C14H15FN2O/c1-9-4-3-5-10(6-9)17-13-8-14(18-2)11(15)7-12(13)16/h3-8,17H,16H2,1-2H3
InChIKeyBVXXPHWGXMSSPK-UHFFFAOYSA-N
XLogP3.47
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.47
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

1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598167
4-fluoro-1-N-(2-fluorophenyl)-5-methoxybenzene-1,2-diamine
CID 63599048
1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 115376304
1-N-(3-fluoro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine
CID 43380700
1-N-(3-bromophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63592219
4-fluoro-1-N-(4-fluoro-2-methylphenyl)-5-methoxybenzene-1,2-diamine
CID 63599579
4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine
CID 116735679
1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63597815
4-fluoro-5-methoxy-1-N-(4-methoxy-2-methylphenyl)benzene-1,2-diamine
CID 63598024
1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592218
4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine
CID 29067463
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 102852460

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine (CID 63600094) is 4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine is COc1cc(Nc2cccc(C)c2)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine?
The InChIKey is BVXXPHWGXMSSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O/c1-9-4-3-5-10(6-9)17-13-8-14(18-2)11(15)7-12(13)16/h3-8,17H,16H2,1-2H3.
What are the key properties of 4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine?
4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine has a molecular weight of 246.28 g/mol, XLogP of 3.47, 3 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-(3-methylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 63600094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).