3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol

C13H18F2N2O2 — CID 117433437

IUPAC3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol
SMILESCOc1cc(O)c(F)c(C2CC(CN)CN2C)c1F
InChIInChI=1S/C13H18F2N2O2/c1-17-6-7(5-16)3-8(17)11-12(14)9(18)4-10(19-2)13(11)15/h4,7-8,18H,3,5-6,16H2,1-2H3
InChIKeyCWGRBDWZEXUGAI-UHFFFAOYSA-N
MW272.29 g/mol
LogP1.63
Rot. Bonds3

About 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol

3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol (PubChem CID 117433437) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.29 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol.

Molecular Properties

Compound Name3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol
PubChem CID117433437
Molecular FormulaC13H18F2N2O2
Molecular Weight272.29 g/mol
Exact Mass272.13
IUPAC Name3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol
SMILESCOc1cc(O)c(F)c(C2CC(CN)CN2C)c1F
InChIInChI=1S/C13H18F2N2O2/c1-17-6-7(5-16)3-8(17)11-12(14)9(18)4-10(19-2)13(11)15/h4,7-8,18H,3,5-6,16H2,1-2H3
InChIKeyCWGRBDWZEXUGAI-UHFFFAOYSA-N
XLogP1.63
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxybenzene-1,2-diol
CID 117429040
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol
CID 117389235
7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol
CID 117424339
[5-(2-fluoro-4,6-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117424729
[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
[1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine
CID 117117215
[5-(5-ethyl-4-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117420275
[1-methyl-5-(2,3,4-trimethoxyphenyl)pyrrolidin-3-yl]methanamine
CID 117450281
6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-dimethoxyphenol
CID 117420119
[5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117487608
[5-[4-(fluoromethyl)-2,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117453931

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol?
The IUPAC name of 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol (CID 117433437) is 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol.
What is the SMILES notation for 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol?
The canonical SMILES for 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol is COc1cc(O)c(F)c(C2CC(CN)CN2C)c1F.
What is the InChIKey of 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol?
The InChIKey is CWGRBDWZEXUGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-17-6-7(5-16)3-8(17)11-12(14)9(18)4-10(19-2)13(11)15/h4,7-8,18H,3,5-6,16H2,1-2H3.
What are the key properties of 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol?
3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol has a molecular weight of 272.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol is sourced from PubChem (CID 117433437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).