5-fluoro-3-N-(3-methoxypropyl)benzene-1,3-diamine

C10H15FN2O — CID 60874799

IUPAC5-fluoro-3-N-(3-methoxypropyl)benzene-1,3-diamine
SMILESCOCCCNc1cc(N)cc(F)c1
InChIInChI=1S/C10H15FN2O/c1-14-4-2-3-13-10-6-8(11)5-9(12)7-10/h5-7,13H,2-4,12H2,1H3
InChIKeyDMRGAHSXVWQDTL-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.86
Rot. Bonds5

About 5-fluoro-3-N-(3-methoxypropyl)benzene-1,3-diamine

5-fluoro-3-N-(3-methoxypropyl)benzene-1,3-diamine (PubChem CID 60874799) has the molecular formula C10H15FN2O and a molecular weight of 198.24 g/mol. Its IUPAC name is 5-fluoro-3-N-(3-methoxypropyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-fluoro-3-N-(3-methoxypropyl)benzene-1,3-diamine
PubChem CID60874799
Molecular FormulaC10H15FN2O
Molecular Weight198.24 g/mol
Exact Mass198.12
IUPAC Name5-fluoro-3-N-(3-methoxypropyl)benzene-1,3-diamine
SMILESCOCCCNc1cc(N)cc(F)c1
InChIInChI=1S/C10H15FN2O/c1-14-4-2-3-13-10-6-8(11)5-9(12)7-10/h5-7,13H,2-4,12H2,1H3
InChIKeyDMRGAHSXVWQDTL-UHFFFAOYSA-N
XLogP1.86
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-N-(3-methoxypropyl)benzene-1,3-diamine?
The IUPAC name of 5-fluoro-3-N-(3-methoxypropyl)benzene-1,3-diamine (CID 60874799) is 5-fluoro-3-N-(3-methoxypropyl)benzene-1,3-diamine.
What is the SMILES notation for 5-fluoro-3-N-(3-methoxypropyl)benzene-1,3-diamine?
The canonical SMILES for 5-fluoro-3-N-(3-methoxypropyl)benzene-1,3-diamine is COCCCNc1cc(N)cc(F)c1.
What is the InChIKey of 5-fluoro-3-N-(3-methoxypropyl)benzene-1,3-diamine?
The InChIKey is DMRGAHSXVWQDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O/c1-14-4-2-3-13-10-6-8(11)5-9(12)7-10/h5-7,13H,2-4,12H2,1H3.
What are the key properties of 5-fluoro-3-N-(3-methoxypropyl)benzene-1,3-diamine?
5-fluoro-3-N-(3-methoxypropyl)benzene-1,3-diamine has a molecular weight of 198.24 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-N-(3-methoxypropyl)benzene-1,3-diamine is sourced from PubChem (CID 60874799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).