5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorobenzene-1,2-diol

C12H17FN2O2 — CID 117353445

IUPAC5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorobenzene-1,2-diol
SMILESCN1CC(CN)CC1c1cc(O)c(O)c(F)c1
InChIInChI=1S/C12H17FN2O2/c1-15-6-7(5-14)2-10(15)8-3-9(13)12(17)11(16)4-8/h3-4,7,10,16-17H,2,5-6,14H2,1H3
InChIKeyLDKPTHFUYCFWTJ-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.19
Rot. Bonds2

About 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorobenzene-1,2-diol

5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorobenzene-1,2-diol (PubChem CID 117353445) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorobenzene-1,2-diol.

Molecular Properties

Compound Name5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorobenzene-1,2-diol
PubChem CID117353445
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorobenzene-1,2-diol
SMILESCN1CC(CN)CC1c1cc(O)c(O)c(F)c1
InChIInChI=1S/C12H17FN2O2/c1-15-6-7(5-14)2-10(15)8-3-9(13)12(17)11(16)4-8/h3-4,7,10,16-17H,2,5-6,14H2,1H3
InChIKeyLDKPTHFUYCFWTJ-UHFFFAOYSA-N
XLogP1.19
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorobenzene-1,2-diol?
The IUPAC name of 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorobenzene-1,2-diol (CID 117353445) is 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorobenzene-1,2-diol.
What is the SMILES notation for 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorobenzene-1,2-diol?
The canonical SMILES for 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorobenzene-1,2-diol is CN1CC(CN)CC1c1cc(O)c(O)c(F)c1.
What is the InChIKey of 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorobenzene-1,2-diol?
The InChIKey is LDKPTHFUYCFWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-15-6-7(5-14)2-10(15)8-3-9(13)12(17)11(16)4-8/h3-4,7,10,16-17H,2,5-6,14H2,1H3.
What are the key properties of 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorobenzene-1,2-diol?
5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorobenzene-1,2-diol has a molecular weight of 240.28 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorobenzene-1,2-diol is sourced from PubChem (CID 117353445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).