2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone

C16H22BrNO3 — CID 116587882

IUPAC2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone
SMILESCCCNC1COCC1C(=O)Cc1cc(OC)ccc1Br
InChIInChI=1S/C16H22BrNO3/c1-3-6-18-15-10-21-9-13(15)16(19)8-11-7-12(20-2)4-5-14(11)17/h4-5,7,13,15,18H,3,6,8-10H2,1-2H3
InChIKeyVRCKNIGGYSAIRD-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.58
Rot. Bonds7

About 2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone

2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone (PubChem CID 116587882) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone
PubChem CID116587882
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone
SMILESCCCNC1COCC1C(=O)Cc1cc(OC)ccc1Br
InChIInChI=1S/C16H22BrNO3/c1-3-6-18-15-10-21-9-13(15)16(19)8-11-7-12(20-2)4-5-14(11)17/h4-5,7,13,15,18H,3,6,8-10H2,1-2H3
InChIKeyVRCKNIGGYSAIRD-UHFFFAOYSA-N
XLogP2.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone
CID 106272670
2-(3-bromophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone
CID 116587837
N-(2-hydroxy-5-methoxyphenyl)-4-(propylamino)oxolane-3-carboxamide
CID 102695461
2-(2,5-dichlorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone
CID 116587823
2-(3,5-dimethylphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone
CID 116587669
2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone
CID 114973642
(2,6-dimethoxyphenyl)-[4-(propylamino)oxolan-3-yl]methanone
CID 116811557
1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 113383409
(4-ethoxyphenyl)-[4-(propylamino)oxolan-3-yl]methanone
CID 116587685
N-(4-bromo-2-ethylphenyl)-4-(propylamino)oxolane-3-carboxamide
CID 81287725
1-(2-bromo-5-methoxyphenyl)pentan-2-one
CID 65327573
cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-N-propylcyclohexan-1-amine
CID 10358996

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone?
The IUPAC name of 2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone (CID 116587882) is 2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone?
The canonical SMILES for 2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone is CCCNC1COCC1C(=O)Cc1cc(OC)ccc1Br.
What is the InChIKey of 2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone?
The InChIKey is VRCKNIGGYSAIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-3-6-18-15-10-21-9-13(15)16(19)8-11-7-12(20-2)4-5-14(11)17/h4-5,7,13,15,18H,3,6,8-10H2,1-2H3.
What are the key properties of 2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone?
2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone has a molecular weight of 356.26 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone is sourced from PubChem (CID 116587882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).