2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone

C14H19ClN2O2 — CID 114318726

IUPAC2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCNCc1c(Cl)cccc1OCC(=O)N1CCCC1
InChIInChI=1S/C14H19ClN2O2/c1-16-9-11-12(15)5-4-6-13(11)19-10-14(18)17-7-2-3-8-17/h4-6,16H,2-3,7-10H2,1H3
InChIKeyAOPAWFICPJXFHN-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.06
Rot. Bonds5

About 2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone

2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 114318726) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID114318726
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCNCc1c(Cl)cccc1OCC(=O)N1CCCC1
InChIInChI=1S/C14H19ClN2O2/c1-16-9-11-12(15)5-4-6-13(11)19-10-14(18)17-7-2-3-8-17/h4-6,16H,2-3,7-10H2,1H3
InChIKeyAOPAWFICPJXFHN-UHFFFAOYSA-N
XLogP2.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 114319012
2-(2,6-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 78765489
2-(3-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119563520
2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119418195
methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate
CID 114318736
2-[4-methyl-2-(methylaminomethyl)phenoxy]-1-piperidin-1-ylethanone
CID 63323495
2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 43276523
2-(4-chloronaphthalen-1-yl)oxy-1-pyrrolidin-1-ylethanone
CID 112779040
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone
CID 43277454
2-(2-propoxyphenoxy)-1-pyrrolidin-1-ylethanone
CID 112788345
1-(2-chloro-6-prop-2-ynoxyphenyl)-N-methylmethanamine
CID 114318854

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone (CID 114318726) is 2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone is CNCc1c(Cl)cccc1OCC(=O)N1CCCC1.
What is the InChIKey of 2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is AOPAWFICPJXFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-16-9-11-12(15)5-4-6-13(11)19-10-14(18)17-7-2-3-8-17/h4-6,16H,2-3,7-10H2,1H3.
What are the key properties of 2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 282.77 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 114318726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).