[5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine

C13H18Cl2N2O — CID 117467090

IUPAC[5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1cc(Cl)c(C2CC(CN)CN2C)cc1Cl
InChIInChI=1S/C13H18Cl2N2O/c1-17-7-8(6-16)3-12(17)9-4-11(15)13(18-2)5-10(9)14/h4-5,8,12H,3,6-7,16H2,1-2H3
InChIKeyFPAQSXZCFQMREU-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.95
Rot. Bonds3

About [5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine

[5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117467090) has the molecular formula C13H18Cl2N2O and a molecular weight of 289.21 g/mol. Its IUPAC name is [5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117467090
Molecular FormulaC13H18Cl2N2O
Molecular Weight289.21 g/mol
Exact Mass288.08
IUPAC Name[5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1cc(Cl)c(C2CC(CN)CN2C)cc1Cl
InChIInChI=1S/C13H18Cl2N2O/c1-17-7-8(6-16)3-12(17)9-4-11(15)13(18-2)5-10(9)14/h4-5,8,12H,3,6-7,16H2,1-2H3
InChIKeyFPAQSXZCFQMREU-UHFFFAOYSA-N
XLogP2.95
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117481351
[5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117487608
[5-[4-chloro-2-methoxy-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117481346
[5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117497916
4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol
CID 117466485
[1-methyl-5-(2,3,4-trimethoxyphenyl)pyrrolidin-3-yl]methanamine
CID 117450281
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol
CID 117430067
[5-(5-chloro-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117406206
[5-(2-chloro-4-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117349921
[5-(3,5-dimethoxy-2-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117415847
[5-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117490084
[5-[4-(fluoromethyl)-2,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117453931

Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine (CID 117467090) is [5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine is COc1cc(Cl)c(C2CC(CN)CN2C)cc1Cl.
What is the InChIKey of [5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is FPAQSXZCFQMREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O/c1-17-7-8(6-16)3-12(17)9-4-11(15)13(18-2)5-10(9)14/h4-5,8,12H,3,6-7,16H2,1-2H3.
What are the key properties of [5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 289.21 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117467090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).