1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone

C14H18BrNO2 — CID 61431815

IUPAC1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone
SMILESCN(CC(=O)c1cccc(Br)c1)CC1CCCO1
InChIInChI=1S/C14H18BrNO2/c1-16(9-13-6-3-7-18-13)10-14(17)11-4-2-5-12(15)8-11/h2,4-5,8,13H,3,6-7,9-10H2,1H3
InChIKeyLYKZXASUONEKCT-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.74
Rot. Bonds5

About 1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone

1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone (PubChem CID 61431815) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone
PubChem CID61431815
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone
SMILESCN(CC(=O)c1cccc(Br)c1)CC1CCCO1
InChIInChI=1S/C14H18BrNO2/c1-16(9-13-6-3-7-18-13)10-14(17)11-4-2-5-12(15)8-11/h2,4-5,8,13H,3,6-7,9-10H2,1H3
InChIKeyLYKZXASUONEKCT-UHFFFAOYSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium
CID 2378983
1-(3-bromophenyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]ethanone
CID 55256902
1-(3-bromophenyl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone
CID 79319803
1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495053
1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanol
CID 110898632
1-(3-bromophenyl)-3-[cyclobutylmethyl(methyl)amino]propan-1-one
CID 62862239
1-(4-fluorophenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone
CID 61432503
1-(3-bromophenyl)-2-[cyclopropylmethyl(propan-2-yl)amino]ethanone
CID 54999992
1-(2,4-difluorophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone
CID 61432500
N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 99700386
1-(3-bromophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 43227315
1-(3-bromophenyl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone
CID 102632948

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone (CID 61431815) is 1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone is CN(CC(=O)c1cccc(Br)c1)CC1CCCO1.
What is the InChIKey of 1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone?
The InChIKey is LYKZXASUONEKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-16(9-13-6-3-7-18-13)10-14(17)11-4-2-5-12(15)8-11/h2,4-5,8,13H,3,6-7,9-10H2,1H3.
What are the key properties of 1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone?
1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone has a molecular weight of 312.21 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone is sourced from PubChem (CID 61431815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).