2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone

C14H19ClN2O3 — CID 104664230

IUPAC2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(Cl)cc(CN)c1OCC(=O)N1CCCC1
InChIInChI=1S/C14H19ClN2O3/c1-19-12-7-11(15)6-10(8-16)14(12)20-9-13(18)17-4-2-3-5-17/h6-7H,2-5,8-9,16H2,1H3
InChIKeyGTAYIUULIPWJSD-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.81
Rot. Bonds5

About 2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone

2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 104664230) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID104664230
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(Cl)cc(CN)c1OCC(=O)N1CCCC1
InChIInChI=1S/C14H19ClN2O3/c1-19-12-7-11(15)6-10(8-16)14(12)20-9-13(18)17-4-2-3-5-17/h6-7H,2-5,8-9,16H2,1H3
InChIKeyGTAYIUULIPWJSD-UHFFFAOYSA-N
XLogP1.81
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-N-methylacetamide
CID 104664187
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-N-ethyl-N-methylacetamide
CID 104664126
2-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 43276523
(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine
CID 104664287
2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone
CID 62110109
[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine
CID 104664190
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-propan-2-ylacetamide
CID 104666110
(5-chloro-2-hexoxy-3-methoxyphenyl)methanamine
CID 104664304
2-(2,6-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 78765489
2-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 104664877
1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone
CID 7702672
2-[4-chloro-2-methoxy-6-(pyrrolidin-1-ylmethyl)phenoxy]propanoic acid
CID 77089818

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone (CID 104664230) is 2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone is COc1cc(Cl)cc(CN)c1OCC(=O)N1CCCC1.
What is the InChIKey of 2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is GTAYIUULIPWJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-19-12-7-11(15)6-10(8-16)14(12)20-9-13(18)17-4-2-3-5-17/h6-7H,2-5,8-9,16H2,1H3.
What are the key properties of 2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone?
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 298.77 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 104664230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).