3-N-(3,4-dimethoxyphenyl)-5-fluorobenzene-1,3-diamine

C14H15FN2O2 — CID 60876893

IUPAC3-N-(3,4-dimethoxyphenyl)-5-fluorobenzene-1,3-diamine
SMILESCOc1ccc(Nc2cc(N)cc(F)c2)cc1OC
InChIInChI=1S/C14H15FN2O2/c1-18-13-4-3-11(8-14(13)19-2)17-12-6-9(15)5-10(16)7-12/h3-8,17H,16H2,1-2H3
InChIKeySMBXWZPVBJYGEV-UHFFFAOYSA-N
MW262.28 g/mol
LogP3.17
Rot. Bonds4

About 3-N-(3,4-dimethoxyphenyl)-5-fluorobenzene-1,3-diamine

3-N-(3,4-dimethoxyphenyl)-5-fluorobenzene-1,3-diamine (PubChem CID 60876893) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 3-N-(3,4-dimethoxyphenyl)-5-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,4-dimethoxyphenyl)-5-fluorobenzene-1,3-diamine
PubChem CID60876893
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name3-N-(3,4-dimethoxyphenyl)-5-fluorobenzene-1,3-diamine
SMILESCOc1ccc(Nc2cc(N)cc(F)c2)cc1OC
InChIInChI=1S/C14H15FN2O2/c1-18-13-4-3-11(8-14(13)19-2)17-12-6-9(15)5-10(16)7-12/h3-8,17H,16H2,1-2H3
InChIKeySMBXWZPVBJYGEV-UHFFFAOYSA-N
XLogP3.17
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 53.17
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

1-N-(3,4-dimethoxyphenyl)-4-methylbenzene-1,3-diamine
CID 62911783
2,6-difluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,4-diamine
CID 114837137
1-N-(3,4-dimethoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 60783176
5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine
CID 60874791
3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine
CID 80722910
N-fluoro-3,4-dimethoxyaniline
CID 91259644
5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile
CID 55057774
4-N-(4-bromo-3-methoxyphenyl)benzene-1,4-diamine
CID 82857790
N-(3,4-dimethoxyphenyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80920092
3-amino-5-fluoro-N-(4-fluoro-3-methoxyphenyl)benzenesulfonamide
CID 114837099
N-(3,4-dimethoxyphenyl)-6-fluoro-1H-indazol-3-amine
CID 162651967
3-amino-5-fluoro-N-(4-fluoro-3-methoxyphenyl)benzamide
CID 114836836

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-dimethoxyphenyl)-5-fluorobenzene-1,3-diamine?
The IUPAC name of 3-N-(3,4-dimethoxyphenyl)-5-fluorobenzene-1,3-diamine (CID 60876893) is 3-N-(3,4-dimethoxyphenyl)-5-fluorobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3,4-dimethoxyphenyl)-5-fluorobenzene-1,3-diamine?
The canonical SMILES for 3-N-(3,4-dimethoxyphenyl)-5-fluorobenzene-1,3-diamine is COc1ccc(Nc2cc(N)cc(F)c2)cc1OC.
What is the InChIKey of 3-N-(3,4-dimethoxyphenyl)-5-fluorobenzene-1,3-diamine?
The InChIKey is SMBXWZPVBJYGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-18-13-4-3-11(8-14(13)19-2)17-12-6-9(15)5-10(16)7-12/h3-8,17H,16H2,1-2H3.
What are the key properties of 3-N-(3,4-dimethoxyphenyl)-5-fluorobenzene-1,3-diamine?
3-N-(3,4-dimethoxyphenyl)-5-fluorobenzene-1,3-diamine has a molecular weight of 262.28 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-dimethoxyphenyl)-5-fluorobenzene-1,3-diamine is sourced from PubChem (CID 60876893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).