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

C13H19FN2O3 — CID 117429040

IUPAC3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxybenzene-1,2-diol
SMILESCOc1cc(O)c(O)c(C2CC(CN)CN2C)c1F
InChIInChI=1S/C13H19FN2O3/c1-16-6-7(5-15)3-8(16)11-12(14)10(19-2)4-9(17)13(11)18/h4,7-8,17-18H,3,5-6,15H2,1-2H3
InChIKeyPGIKRBDCEKDDLN-UHFFFAOYSA-N
MW270.30 g/mol
LogP1.20
Rot. Bonds3

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

3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxybenzene-1,2-diol (PubChem CID 117429040) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxybenzene-1,2-diol
PubChem CID117429040
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC Name3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxybenzene-1,2-diol
SMILESCOc1cc(O)c(O)c(C2CC(CN)CN2C)c1F
InChIInChI=1S/C13H19FN2O3/c1-16-6-7(5-15)3-8(16)11-12(14)10(19-2)4-9(17)13(11)18/h4,7-8,17-18H,3,5-6,15H2,1-2H3
InChIKeyPGIKRBDCEKDDLN-UHFFFAOYSA-N
XLogP1.20
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxybenzene-1,2-diol?
The IUPAC name of 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxybenzene-1,2-diol (CID 117429040) is 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxybenzene-1,2-diol.
What is the SMILES notation for 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxybenzene-1,2-diol?
The canonical SMILES for 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxybenzene-1,2-diol is COc1cc(O)c(O)c(C2CC(CN)CN2C)c1F.
What is the InChIKey of 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxybenzene-1,2-diol?
The InChIKey is PGIKRBDCEKDDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3/c1-16-6-7(5-15)3-8(16)11-12(14)10(19-2)4-9(17)13(11)18/h4,7-8,17-18H,3,5-6,15H2,1-2H3.
What are the key properties of 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxybenzene-1,2-diol?
3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxybenzene-1,2-diol has a molecular weight of 270.30 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxybenzene-1,2-diol is sourced from PubChem (CID 117429040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).