1-N-ethyl-2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine

C16H20FN3O — CID 107259436

IUPAC1-N-ethyl-2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine
SMILESCCN(Cc1cccc(C)n1)c1cc(OC)c(N)cc1F
InChIInChI=1S/C16H20FN3O/c1-4-20(10-12-7-5-6-11(2)19-12)15-9-16(21-3)14(18)8-13(15)17/h5-9H,4,10,18H2,1-3H3
InChIKeyHWAPLAYDVBALGZ-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.15
Rot. Bonds5

About 1-N-ethyl-2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine

1-N-ethyl-2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine (PubChem CID 107259436) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-N-ethyl-2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-ethyl-2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine
PubChem CID107259436
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name1-N-ethyl-2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine
SMILESCCN(Cc1cccc(C)n1)c1cc(OC)c(N)cc1F
InChIInChI=1S/C16H20FN3O/c1-4-20(10-12-7-5-6-11(2)19-12)15-9-16(21-3)14(18)8-13(15)17/h5-9H,4,10,18H2,1-3H3
InChIKeyHWAPLAYDVBALGZ-UHFFFAOYSA-N
XLogP3.15
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[[6-[(3-methoxyanilino)methyl]-2-pyridinyl]methyl]aniline
CID 134138553
2-methoxy-N-[[6-[(2-methoxyanilino)methyl]-2-pyridinyl]methyl]aniline
CID 134143337
4-(2,5-Dimethyl-1H-pyrrol-1-yl)-3-methoxyaniline
CID 776843
4-fluoro-2-methoxy-N-methyl-N-(pyridin-2-ylmethyl)aniline
CID 56794159
2-[[3-(2-Fluoroethoxy)anilino]methyl]-6-methylpyridin-3-ol
CID 75385575
4-[4-(2,5-Dimethylpyrrol-1-yl)-2,5-diethoxyphenyl]morpholine
CID 2747445
3-(2-fluoroethoxy)-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]aniline
CID 99781821
6-Methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 137974015
3-[2,5-Bis(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-[(6-methyl-2-pyridinyl)methyl]urea
CID 13370438
3-[2,5-Bis(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-[(6-methyl-2-pyridinyl)methyl]urea;hydrochloride
CID 20433026
3-phenoxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexan-1-amine
CID 141060072
2-methoxy-1-N-[2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl]benzene-1,4-diamine
CID 139253269

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine?
The IUPAC name of 1-N-ethyl-2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine (CID 107259436) is 1-N-ethyl-2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N-ethyl-2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine?
The canonical SMILES for 1-N-ethyl-2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine is CCN(Cc1cccc(C)n1)c1cc(OC)c(N)cc1F.
What is the InChIKey of 1-N-ethyl-2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine?
The InChIKey is HWAPLAYDVBALGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-4-20(10-12-7-5-6-11(2)19-12)15-9-16(21-3)14(18)8-13(15)17/h5-9H,4,10,18H2,1-3H3.
What are the key properties of 1-N-ethyl-2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine?
1-N-ethyl-2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine has a molecular weight of 289.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 107259436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).