1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone

C13H15BrClNO2 — CID 116589151

IUPAC1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone
SMILESNCC1CCC(C(=O)Cc2ccc(Br)cc2Cl)O1
InChIInChI=1S/C13H15BrClNO2/c14-9-2-1-8(11(15)6-9)5-12(17)13-4-3-10(7-16)18-13/h1-2,6,10,13H,3-5,7,16H2
InChIKeyMUKCKQMXNZDKKY-UHFFFAOYSA-N
MW332.63 g/mol
LogP2.72
Rot. Bonds4

About 1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone

1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone (PubChem CID 116589151) has the molecular formula C13H15BrClNO2 and a molecular weight of 332.63 g/mol. Its IUPAC name is 1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone
PubChem CID116589151
Molecular FormulaC13H15BrClNO2
Molecular Weight332.63 g/mol
Exact Mass331.00
IUPAC Name1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone
SMILESNCC1CCC(C(=O)Cc2ccc(Br)cc2Cl)O1
InChIInChI=1S/C13H15BrClNO2/c14-9-2-1-8(11(15)6-9)5-12(17)13-4-3-10(7-16)18-13/h1-2,6,10,13H,3-5,7,16H2
InChIKeyMUKCKQMXNZDKKY-UHFFFAOYSA-N
XLogP2.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 52.72
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-(5-bromothiophen-2-yl)ethanone
CID 116589040
(4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate
CID 82824763
(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide
CID 120782948
[5-(aminomethyl)oxolan-2-yl]-(2-chlorophenyl)methanone
CID 116589032
(2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120789465
(2S,5R)-5-(aminomethyl)-N-[1-(2,4-dichlorophenyl)propan-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120790579
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 120798360
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(2-chlorophenyl)ethanone
CID 120790270
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone
CID 113471191
(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide
CID 120791324
2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573372

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone?
The IUPAC name of 1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone (CID 116589151) is 1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone.
What is the SMILES notation for 1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone?
The canonical SMILES for 1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone is NCC1CCC(C(=O)Cc2ccc(Br)cc2Cl)O1.
What is the InChIKey of 1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone?
The InChIKey is MUKCKQMXNZDKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO2/c14-9-2-1-8(11(15)6-9)5-12(17)13-4-3-10(7-16)18-13/h1-2,6,10,13H,3-5,7,16H2.
What are the key properties of 1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone?
1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone has a molecular weight of 332.63 g/mol, XLogP of 2.72, 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-(4-bromo-2-chlorophenyl)ethanone is sourced from PubChem (CID 116589151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).