2-fluoro-1-N-[3-(1H-imidazol-2-yl)propyl]-5-methoxybenzene-1,4-diamine

C13H17FN4O — CID 107259623

IUPAC2-fluoro-1-N-[3-(1H-imidazol-2-yl)propyl]-5-methoxybenzene-1,4-diamine
SMILESCOc1cc(NCCCc2ncc[nH]2)c(F)cc1N
InChIInChI=1S/C13H17FN4O/c1-19-12-8-11(9(14)7-10(12)15)16-4-2-3-13-17-5-6-18-13/h5-8,16H,2-4,15H2,1H3,(H,17,18)
InChIKeyWRANYXOXMZGJGV-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.18
Rot. Bonds6

About 2-fluoro-1-N-[3-(1H-imidazol-2-yl)propyl]-5-methoxybenzene-1,4-diamine

2-fluoro-1-N-[3-(1H-imidazol-2-yl)propyl]-5-methoxybenzene-1,4-diamine (PubChem CID 107259623) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-fluoro-1-N-[3-(1H-imidazol-2-yl)propyl]-5-methoxybenzene-1,4-diamine.

Molecular Properties

Compound Name2-fluoro-1-N-[3-(1H-imidazol-2-yl)propyl]-5-methoxybenzene-1,4-diamine
PubChem CID107259623
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name2-fluoro-1-N-[3-(1H-imidazol-2-yl)propyl]-5-methoxybenzene-1,4-diamine
SMILESCOc1cc(NCCCc2ncc[nH]2)c(F)cc1N
InChIInChI=1S/C13H17FN4O/c1-19-12-8-11(9(14)7-10(12)15)16-4-2-3-13-17-5-6-18-13/h5-8,16H,2-4,15H2,1H3,(H,17,18)
InChIKeyWRANYXOXMZGJGV-UHFFFAOYSA-N
XLogP2.18
TPSA75.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-methoxy-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine
CID 107258603
1-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259174
4-(4-amino-2-fluoro-5-methoxyanilino)butan-2-ol
CID 107259327
1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259201
2-fluoro-1-N-[(4-fluorophenyl)methyl]-5-methoxybenzene-1,4-diamine
CID 107258646
4-[(4-amino-2-fluoro-5-methoxyanilino)methyl]cyclohexan-1-ol
CID 106120262
8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine
CID 103139262
1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258668
ethane;3-(1H-imidazol-2-yl)-N-methylpropan-1-amine
CID 142295385
1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258625
2-N-[3-(1H-imidazol-2-yl)propyl]-1,3-thiazole-2,5-diamine
CID 102769078
4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol
CID 106840294

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-N-[3-(1H-imidazol-2-yl)propyl]-5-methoxybenzene-1,4-diamine?
The IUPAC name of 2-fluoro-1-N-[3-(1H-imidazol-2-yl)propyl]-5-methoxybenzene-1,4-diamine (CID 107259623) is 2-fluoro-1-N-[3-(1H-imidazol-2-yl)propyl]-5-methoxybenzene-1,4-diamine.
What is the SMILES notation for 2-fluoro-1-N-[3-(1H-imidazol-2-yl)propyl]-5-methoxybenzene-1,4-diamine?
The canonical SMILES for 2-fluoro-1-N-[3-(1H-imidazol-2-yl)propyl]-5-methoxybenzene-1,4-diamine is COc1cc(NCCCc2ncc[nH]2)c(F)cc1N.
What is the InChIKey of 2-fluoro-1-N-[3-(1H-imidazol-2-yl)propyl]-5-methoxybenzene-1,4-diamine?
The InChIKey is WRANYXOXMZGJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-19-12-8-11(9(14)7-10(12)15)16-4-2-3-13-17-5-6-18-13/h5-8,16H,2-4,15H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-1-N-[3-(1H-imidazol-2-yl)propyl]-5-methoxybenzene-1,4-diamine?
2-fluoro-1-N-[3-(1H-imidazol-2-yl)propyl]-5-methoxybenzene-1,4-diamine has a molecular weight of 264.30 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-N-[3-(1H-imidazol-2-yl)propyl]-5-methoxybenzene-1,4-diamine is sourced from PubChem (CID 107259623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).