4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol

C13H18ClFN2O2 — CID 117466485

IUPAC4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol
SMILESCOc1c(C2CC(CN)CN2C)cc(Cl)c(O)c1F
InChIInChI=1S/C13H18ClFN2O2/c1-17-6-7(5-16)3-10(17)8-4-9(14)12(18)11(15)13(8)19-2/h4,7,10,18H,3,5-6,16H2,1-2H3
InChIKeyPPZNMQLDYDRASA-UHFFFAOYSA-N
MW288.75 g/mol
LogP2.14
Rot. Bonds3

About 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol

4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol (PubChem CID 117466485) has the molecular formula C13H18ClFN2O2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol.

Molecular Properties

Compound Name4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol
PubChem CID117466485
Molecular FormulaC13H18ClFN2O2
Molecular Weight288.75 g/mol
Exact Mass288.10
IUPAC Name4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol
SMILESCOc1c(C2CC(CN)CN2C)cc(Cl)c(O)c1F
InChIInChI=1S/C13H18ClFN2O2/c1-17-6-7(5-16)3-10(17)8-4-9(14)12(18)11(15)13(8)19-2/h4,7,10,18H,3,5-6,16H2,1-2H3
InChIKeyPPZNMQLDYDRASA-UHFFFAOYSA-N
XLogP2.14
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117487608
[5-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117481351
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol
CID 117430067
[1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine
CID 117117215
[5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117462547
[5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117497916
[5-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117490084
[5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117467090
[5-(5-chloro-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117406206
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
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol
CID 117389235

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol?
The IUPAC name of 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol (CID 117466485) is 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol.
What is the SMILES notation for 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol?
The canonical SMILES for 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol is COc1c(C2CC(CN)CN2C)cc(Cl)c(O)c1F.
What is the InChIKey of 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol?
The InChIKey is PPZNMQLDYDRASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2/c1-17-6-7(5-16)3-10(17)8-4-9(14)12(18)11(15)13(8)19-2/h4,7,10,18H,3,5-6,16H2,1-2H3.
What are the key properties of 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol?
4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol has a molecular weight of 288.75 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol is sourced from PubChem (CID 117466485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).