1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone

C12H16BrNO2 — CID 62908808

IUPAC1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone
SMILESCCN(CCO)c1ccc(C(C)=O)cc1Br
InChIInChI=1S/C12H16BrNO2/c1-3-14(6-7-15)12-5-4-10(9(2)16)8-11(12)13/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyTVPYWWRNXMCDBV-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.47
Rot. Bonds5

About 1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone

1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone (PubChem CID 62908808) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone
PubChem CID62908808
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone
SMILESCCN(CCO)c1ccc(C(C)=O)cc1Br
InChIInChI=1S/C12H16BrNO2/c1-3-14(6-7-15)12-5-4-10(9(2)16)8-11(12)13/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyTVPYWWRNXMCDBV-UHFFFAOYSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-4-[ethyl(2-methoxyethyl)amino]phenyl]ethanone
CID 62908123
1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone
CID 55132067
1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone
CID 62907787
1-[3-bromo-4-[cyclopentyl(2-hydroxyethyl)amino]phenyl]ethanone
CID 55132262
1-[3-bromo-4-(dimethylamino)phenyl]ethanone
CID 62908287
4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
CID 63212681
1-[4-(diethylamino)-3-methylphenyl]ethanone
CID 82054352
1-[4-[butyl(2-hydroxyethyl)amino]-3-fluorophenyl]ethanone
CID 61446469
3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 82800459
2-(2-bromo-4-carbamoyl-N-ethylanilino)acetic acid
CID 82798099
1-[3-bromo-4-[3-methoxypropyl(methyl)amino]phenyl]ethanone
CID 55141074
1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone
CID 79387300

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone (CID 62908808) is 1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone is CCN(CCO)c1ccc(C(C)=O)cc1Br.
What is the InChIKey of 1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone?
The InChIKey is TVPYWWRNXMCDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-14(6-7-15)12-5-4-10(9(2)16)8-11(12)13/h4-5,8,15H,3,6-7H2,1-2H3.
What are the key properties of 1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone?
1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone has a molecular weight of 286.17 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone is sourced from PubChem (CID 62908808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).