1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine

C17H21FN2O — CID 63600105

IUPAC1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
SMILESCCc1ccc(CN(C)c2cc(OC)c(F)cc2N)cc1
InChIInChI=1S/C17H21FN2O/c1-4-12-5-7-13(8-6-12)11-20(2)16-10-17(21-3)14(18)9-15(16)19/h5-10H,4,11,19H2,1-3H3
InChIKeyDYIAWJJXXQUXDL-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.62
Rot. Bonds5

About 1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine

1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine (PubChem CID 63600105) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
PubChem CID63600105
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
SMILESCCc1ccc(CN(C)c2cc(OC)c(F)cc2N)cc1
InChIInChI=1S/C17H21FN2O/c1-4-12-5-7-13(8-6-12)11-20(2)16-10-17(21-3)14(18)9-15(16)19/h5-10H,4,11,19H2,1-3H3
InChIKeyDYIAWJJXXQUXDL-UHFFFAOYSA-N
XLogP3.62
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-5-fluoro-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 63592864
4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 55215876
1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 63695499
1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine
CID 63592554
1-N-[(4-chlorophenyl)methyl]-4-fluoro-1-N,5-dimethylbenzene-1,2-diamine
CID 103590061
2-fluoro-5-methoxy-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 107258801
1-N-[(4-chlorophenyl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 61414834
4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 116735313
1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 105414098
2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 107258923
4-fluoro-1-N-methyl-5-propan-2-yloxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 63593111
1-N-[1-(dimethylamino)propan-2-yl]-1-N-ethyl-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103187578

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine (CID 63600105) is 1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine is CCc1ccc(CN(C)c2cc(OC)c(F)cc2N)cc1.
What is the InChIKey of 1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine?
The InChIKey is DYIAWJJXXQUXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-4-12-5-7-13(8-6-12)11-20(2)16-10-17(21-3)14(18)9-15(16)19/h5-10H,4,11,19H2,1-3H3.
What are the key properties of 1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine?
1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine has a molecular weight of 288.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 63600105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).