2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone

C15H21ClN2O3 — CID 43276523

IUPAC2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCNCc1cc(Cl)c(OCC(=O)N2CCCC2)c(OC)c1
InChIInChI=1S/C15H21ClN2O3/c1-17-9-11-7-12(16)15(13(8-11)20-2)21-10-14(19)18-5-3-4-6-18/h7-8,17H,3-6,9-10H2,1-2H3
InChIKeyLJKHUJGPHDMQFV-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.07
Rot. Bonds6

About 2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone

2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 43276523) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID43276523
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCNCc1cc(Cl)c(OCC(=O)N2CCCC2)c(OC)c1
InChIInChI=1S/C15H21ClN2O3/c1-17-9-11-7-12(16)15(13(8-11)20-2)21-10-14(19)18-5-3-4-6-18/h7-8,17H,3-6,9-10H2,1-2H3
InChIKeyLJKHUJGPHDMQFV-UHFFFAOYSA-N
XLogP2.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-chloro-6-methoxy-4-[(1,3-thiazol-2-ylamino)methyl]phenoxy]-1-piperidin-1-ylethanone
CID 19644554
2-[2-chloro-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-N-methylacetamide
CID 43276589
6-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702314
5-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]pentan-1-ol
CID 62227458
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
CID 104664230
methyl 2-[2,6-dimethoxy-4-(methylaminomethyl)phenoxy]acetate
CID 60889256
2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 114318726
ethyl 2-[2-chloro-4-(ethylaminomethyl)-6-methoxyphenoxy]acetate
CID 60879110
2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylamino]-N-methylacetamide
CID 43214903
2-[2-chloro-4-[(cyclobutylmethylamino)methyl]-6-methoxyphenoxy]acetamide
CID 43298481
1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine
CID 43276494
2-[2-chloro-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]acetamide
CID 4720907

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone (CID 43276523) is 2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone is CNCc1cc(Cl)c(OCC(=O)N2CCCC2)c(OC)c1.
What is the InChIKey of 2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is LJKHUJGPHDMQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-17-9-11-7-12(16)15(13(8-11)20-2)21-10-14(19)18-5-3-4-6-18/h7-8,17H,3-6,9-10H2,1-2H3.
What are the key properties of 2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 312.80 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 43276523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).