1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone

C13H15Cl2NO2 — CID 116589208

IUPAC1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone
SMILESNCC1CCC(C(=O)Cc2cc(Cl)ccc2Cl)O1
InChIInChI=1S/C13H15Cl2NO2/c14-9-1-3-11(15)8(5-9)6-12(17)13-4-2-10(7-16)18-13/h1,3,5,10,13H,2,4,6-7,16H2
InChIKeySQNLQOGTDPCZQF-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.61
Rot. Bonds4

About 1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone

1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone (PubChem CID 116589208) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is 1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone
PubChem CID116589208
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone
SMILESNCC1CCC(C(=O)Cc2cc(Cl)ccc2Cl)O1
InChIInChI=1S/C13H15Cl2NO2/c14-9-1-3-11(15)8(5-9)6-12(17)13-4-2-10(7-16)18-13/h1,3,5,10,13H,2,4,6-7,16H2
InChIKeySQNLQOGTDPCZQF-UHFFFAOYSA-N
XLogP2.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(aminomethyl)oxolan-2-yl]-2-(5-chloro-2-fluorophenyl)ethanone
CID 103052402
1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone
CID 116589151
1-cyclobutyl-2-(2,5-dichlorophenyl)ethanone
CID 65321510
(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(cyclopropylamino)phenyl]oxolane-2-carboxamide
CID 120798578
(2S,5R)-5-(aminomethyl)-N-[1-(2,4-dichlorophenyl)propan-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120790579
(2S,5R)-5-(aminomethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120788549
(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782775
[5-(aminomethyl)oxolan-2-yl]-(2-chlorophenyl)methanone
CID 116589032
(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120798661
1-[5-(aminomethyl)oxolan-2-yl]-2-(5-bromothiophen-2-yl)ethanone
CID 116589040
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786045
(2S,5R)-5-(aminomethyl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyloxolane-2-carboxamide;hydrochloride
CID 120783767

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone?
The IUPAC name of 1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone (CID 116589208) is 1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone?
The canonical SMILES for 1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone is NCC1CCC(C(=O)Cc2cc(Cl)ccc2Cl)O1.
What is the InChIKey of 1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone?
The InChIKey is SQNLQOGTDPCZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c14-9-1-3-11(15)8(5-9)6-12(17)13-4-2-10(7-16)18-13/h1,3,5,10,13H,2,4,6-7,16H2.
What are the key properties of 1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone?
1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone has a molecular weight of 288.17 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone is sourced from PubChem (CID 116589208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).