2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol

C13H19FN2O2 — CID 117389235

IUPAC2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol
SMILESCOc1cc(O)c(C2CC(CN)CN2C)cc1F
InChIInChI=1S/C13H19FN2O2/c1-16-7-8(6-15)3-11(16)9-4-10(14)13(18-2)5-12(9)17/h4-5,8,11,17H,3,6-7,15H2,1-2H3
InChIKeyUZBQSYAYOALJGV-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.49
Rot. Bonds3

About 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol

2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol (PubChem CID 117389235) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol.

Molecular Properties

Compound Name2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol
PubChem CID117389235
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Name2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol
SMILESCOc1cc(O)c(C2CC(CN)CN2C)cc1F
InChIInChI=1S/C13H19FN2O2/c1-16-7-8(6-15)3-11(16)9-4-10(14)13(18-2)5-12(9)17/h4-5,8,11,17H,3,6-7,15H2,1-2H3
InChIKeyUZBQSYAYOALJGV-UHFFFAOYSA-N
XLogP1.49
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxybenzene-1,2-diol
CID 117429040
3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol
CID 117433437
[1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine
CID 117117215
[5-(2-fluoro-4,6-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117424729
[5-(5-ethyl-4-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117420275
[5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117394097
4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol
CID 117466485
4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluorophenol
CID 117322190
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4,6-difluorophenol
CID 117357605
6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-dimethoxyphenol
CID 117420119
[5-[4-(fluoromethyl)-2,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117453931
[5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117467090

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol?
The IUPAC name of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol (CID 117389235) is 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol.
What is the SMILES notation for 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol?
The canonical SMILES for 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol is COc1cc(O)c(C2CC(CN)CN2C)cc1F.
What is the InChIKey of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol?
The InChIKey is UZBQSYAYOALJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-16-7-8(6-15)3-11(16)9-4-10(14)13(18-2)5-12(9)17/h4-5,8,11,17H,3,6-7,15H2,1-2H3.
What are the key properties of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol?
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol has a molecular weight of 254.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol is sourced from PubChem (CID 117389235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).