4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine

C14H16FN3O — CID 63597655

IUPAC4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
SMILESCOc1cc(NCCc2ccncc2)c(N)cc1F
InChIInChI=1S/C14H16FN3O/c1-19-14-9-13(12(16)8-11(14)15)18-7-4-10-2-5-17-6-3-10/h2-3,5-6,8-9,18H,4,7,16H2,1H3
InChIKeyPJIIWKITRATNGC-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.47
Rot. Bonds5

About 4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine

4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine (PubChem CID 63597655) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
PubChem CID63597655
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
SMILESCOc1cc(NCCc2ccncc2)c(N)cc1F
InChIInChI=1S/C14H16FN3O/c1-19-14-9-13(12(16)8-11(14)15)18-7-4-10-2-5-17-6-3-10/h2-3,5-6,8-9,18H,4,7,16H2,1H3
InChIKeyPJIIWKITRATNGC-UHFFFAOYSA-N
XLogP2.47
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.47
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-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63599783
4-fluoro-5-methoxy-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 106259828
1-N-[2-(2,4-dichlorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598163
4-ethoxy-5-fluoro-2-N-(2-phenylethyl)benzene-1,2-diamine
CID 63593384
4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine
CID 106035876
4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol
CID 106840294
1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 114152744
4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
CID 65343734
4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine
CID 104758804
4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine
CID 63599083
1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103460154
4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline
CID 82868263

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine (CID 63597655) is 4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine is COc1cc(NCCc2ccncc2)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine?
The InChIKey is PJIIWKITRATNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-19-14-9-13(12(16)8-11(14)15)18-7-4-10-2-5-17-6-3-10/h2-3,5-6,8-9,18H,4,7,16H2,1H3.
What are the key properties of 4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine?
4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine has a molecular weight of 261.30 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 63597655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).