[5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine

C14H20ClFN2O — CID 117462547

IUPAC[5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1c(C)cc(Cl)c(F)c1C1CC(CN)CN1C
InChIInChI=1S/C14H20ClFN2O/c1-8-4-10(15)13(16)12(14(8)19-3)11-5-9(6-17)7-18(11)2/h4,9,11H,5-7,17H2,1-3H3
InChIKeyIRHBOOCAJPTKSV-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.75
Rot. Bonds3

About [5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine

[5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117462547) has the molecular formula C14H20ClFN2O and a molecular weight of 286.78 g/mol. Its IUPAC name is [5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117462547
Molecular FormulaC14H20ClFN2O
Molecular Weight286.78 g/mol
Exact Mass286.12
IUPAC Name[5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1c(C)cc(Cl)c(F)c1C1CC(CN)CN1C
InChIInChI=1S/C14H20ClFN2O/c1-8-4-10(15)13(16)12(14(8)19-3)11-5-9(6-17)7-18(11)2/h4,9,11H,5-7,17H2,1-3H3
InChIKeyIRHBOOCAJPTKSV-UHFFFAOYSA-N
XLogP2.75
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(6-chloro-3-methoxy-2,4-dimethylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117454718
[5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117487608
4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol
CID 117466485
[5-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117481351
[5-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117477745
[1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine
CID 117117215
[5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine
CID 117497798
[5-(2,3-dimethoxy-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117415862
[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-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117406207
3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol
CID 117433437

Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine (CID 117462547) is [5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine is COc1c(C)cc(Cl)c(F)c1C1CC(CN)CN1C.
What is the InChIKey of [5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is IRHBOOCAJPTKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O/c1-8-4-10(15)13(16)12(14(8)19-3)11-5-9(6-17)7-18(11)2/h4,9,11H,5-7,17H2,1-3H3.
What are the key properties of [5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 286.78 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117462547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).