1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine

C16H20FN3O — CID 115376304

IUPAC1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(Nc2ccc(C)c(N(C)C)c2)c(N)cc1F
InChIInChI=1S/C16H20FN3O/c1-10-5-6-11(7-15(10)20(2)3)19-14-9-16(21-4)12(17)8-13(14)18/h5-9,19H,18H2,1-4H3
InChIKeyUEVVDZVTNBNYTE-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.53
Rot. Bonds4

About 1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine

1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine (PubChem CID 115376304) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine
PubChem CID115376304
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(Nc2ccc(C)c(N(C)C)c2)c(N)cc1F
InChIInChI=1S/C16H20FN3O/c1-10-5-6-11(7-15(10)20(2)3)19-14-9-16(21-4)12(17)8-13(14)18/h5-9,19H,18H2,1-4H3
InChIKeyUEVVDZVTNBNYTE-UHFFFAOYSA-N
XLogP3.53
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.53
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-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598167
4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine
CID 63600094
1-N-(4-amino-2-fluorophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115376263
4-fluoro-1-N-(4-fluoro-2-methylphenyl)-5-methoxybenzene-1,2-diamine
CID 63599579
2-fluoro-5-methoxy-1-N-(4-methoxy-3-methylphenyl)benzene-1,4-diamine
CID 107258978
4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine
CID 116735679
4-ethoxy-5-fluoro-2-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 63592152
1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589840
4-fluoro-5-methoxy-1-N-(4-methoxy-2-methylphenyl)benzene-1,2-diamine
CID 63598024
4-fluoro-1-N-(2-fluorophenyl)-5-methoxybenzene-1,2-diamine
CID 63599048
1-N-(3-fluoro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine
CID 43380700
1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 104725821

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
The IUPAC name of 1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine (CID 115376304) is 1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine is COc1cc(Nc2ccc(C)c(N(C)C)c2)c(N)cc1F.
What is the InChIKey of 1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
The InChIKey is UEVVDZVTNBNYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-10-5-6-11(7-15(10)20(2)3)19-14-9-16(21-4)12(17)8-13(14)18/h5-9,19H,18H2,1-4H3.
What are the key properties of 1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine has a molecular weight of 289.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(dimethylamino)-4-methylphenyl]-4-fluoro-5-methoxybenzene-1,2-diamine is sourced from PubChem (CID 115376304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).