[5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine

C16H25ClN2O2 — CID 117497916

IUPAC[5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCCc1c(C2CC(CN)CN2C)cc(Cl)c(OC)c1OC
InChIInChI=1S/C16H25ClN2O2/c1-5-11-12(14-6-10(8-18)9-19(14)2)7-13(17)16(21-4)15(11)20-3/h7,10,14H,5-6,8-9,18H2,1-4H3
InChIKeyPXEVDBINFKWBCY-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.87
Rot. Bonds5

About [5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine

[5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117497916) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is [5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117497916
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name[5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCCc1c(C2CC(CN)CN2C)cc(Cl)c(OC)c1OC
InChIInChI=1S/C16H25ClN2O2/c1-5-11-12(14-6-10(8-18)9-19(14)2)7-13(17)16(21-4)15(11)20-3/h7,10,14H,5-6,8-9,18H2,1-4H3
InChIKeyPXEVDBINFKWBCY-UHFFFAOYSA-N
XLogP2.87
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.87
H-Bond Donors ≤ 51
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
4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol
CID 117466485
[5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117467090
[5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine
CID 117497798
[5-(6-chloro-3-methoxy-2,4-dimethylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117454718
[5-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117490084
[5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117462547
[1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine
CID 117117215
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
[1-methyl-5-(2,3,4-trimethoxyphenyl)pyrrolidin-3-yl]methanamine
CID 117450281

Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine (CID 117497916) is [5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine is CCc1c(C2CC(CN)CN2C)cc(Cl)c(OC)c1OC.
What is the InChIKey of [5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is PXEVDBINFKWBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-5-11-12(14-6-10(8-18)9-19(14)2)7-13(17)16(21-4)15(11)20-3/h7,10,14H,5-6,8-9,18H2,1-4H3.
What are the key properties of [5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 312.84 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117497916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).