2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine

C15H24FN3O — CID 114503017

IUPAC2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine
SMILESCCOc1cc(NC2CCN(C)CC2C)c(N)cc1F
InChIInChI=1S/C15H24FN3O/c1-4-20-15-8-14(12(17)7-11(15)16)18-13-5-6-19(3)9-10(13)2/h7-8,10,13,18H,4-6,9,17H2,1-3H3
InChIKeyVTJXUMSCAHCZAZ-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.56
Rot. Bonds4

About 2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine

2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine (PubChem CID 114503017) has the molecular formula C15H24FN3O and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine
PubChem CID114503017
Molecular FormulaC15H24FN3O
Molecular Weight281.38 g/mol
Exact Mass281.19
IUPAC Name2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine
SMILESCCOc1cc(NC2CCN(C)CC2C)c(N)cc1F
InChIInChI=1S/C15H24FN3O/c1-4-20-15-8-14(12(17)7-11(15)16)18-13-5-6-19(3)9-10(13)2/h7-8,10,13,18H,4-6,9,17H2,1-3H3
InChIKeyVTJXUMSCAHCZAZ-UHFFFAOYSA-N
XLogP2.56
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine (CID 114503017) is 2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine is CCOc1cc(NC2CCN(C)CC2C)c(N)cc1F.
What is the InChIKey of 2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine?
The InChIKey is VTJXUMSCAHCZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O/c1-4-20-15-8-14(12(17)7-11(15)16)18-13-5-6-19(3)9-10(13)2/h7-8,10,13,18H,4-6,9,17H2,1-3H3.
What are the key properties of 2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine?
2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine has a molecular weight of 281.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 114503017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).