1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone

C16H22BrNO2 — CID 129108651

IUPAC1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone
SMILESCCN(c1cc(Br)cc(C(C)=O)c1C)C1CCOCC1
InChIInChI=1S/C16H22BrNO2/c1-4-18(14-5-7-20-8-6-14)16-10-13(17)9-15(11(16)2)12(3)19/h9-10,14H,4-8H2,1-3H3
InChIKeyMERTYWSCRUNVPM-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.97
Rot. Bonds4

About 1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone

1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone (PubChem CID 129108651) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone
PubChem CID129108651
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone
SMILESCCN(c1cc(Br)cc(C(C)=O)c1C)C1CCOCC1
InChIInChI=1S/C16H22BrNO2/c1-4-18(14-5-7-20-8-6-14)16-10-13(17)9-15(11(16)2)12(3)19/h9-10,14H,4-8H2,1-3H3
InChIKeyMERTYWSCRUNVPM-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 90273001
5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 70872356
5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
CID 156784024
5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid
CID 70873900
methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate
CID 155147213
5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid
CID 90101733
1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone
CID 82967435
3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 155215884
CID 144610773
CID 144610773
methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate
CID 158612790
5-acetyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 90168465
4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid
CID 141422273

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone?
The IUPAC name of 1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone (CID 129108651) is 1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone?
The canonical SMILES for 1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone is CCN(c1cc(Br)cc(C(C)=O)c1C)C1CCOCC1.
What is the InChIKey of 1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone?
The InChIKey is MERTYWSCRUNVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-4-18(14-5-7-20-8-6-14)16-10-13(17)9-15(11(16)2)12(3)19/h9-10,14H,4-8H2,1-3H3.
What are the key properties of 1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone?
1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone has a molecular weight of 340.26 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone is sourced from PubChem (CID 129108651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).