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

C14H20BrNO — CID 55132067

IUPAC1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone
SMILESCCN(CC(C)C)c1ccc(C(C)=O)cc1Br
InChIInChI=1S/C14H20BrNO/c1-5-16(9-10(2)3)14-7-6-12(11(4)17)8-13(14)15/h6-8,10H,5,9H2,1-4H3
InChIKeyZNOHORFYVDUTJW-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.13
Rot. Bonds5

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

1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone (PubChem CID 55132067) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone
PubChem CID55132067
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone
SMILESCCN(CC(C)C)c1ccc(C(C)=O)cc1Br
InChIInChI=1S/C14H20BrNO/c1-5-16(9-10(2)3)14-7-6-12(11(4)17)8-13(14)15/h6-8,10H,5,9H2,1-4H3
InChIKeyZNOHORFYVDUTJW-UHFFFAOYSA-N
XLogP4.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 82800459
1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone
CID 62908808
1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone
CID 62907787
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588
1-[3-bromo-4-[ethyl(2-methoxyethyl)amino]phenyl]ethanone
CID 62908123
3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
CID 82798469
1-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]ethanone
CID 63532802
2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
CID 82797152
1-[3-bromo-4-(dimethylamino)phenyl]ethanone
CID 62908287
1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone
CID 79477850
1-[4-(diethylamino)-3-methylphenyl]ethanone
CID 82054352
3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
CID 82804039

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone (CID 55132067) is 1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone is CCN(CC(C)C)c1ccc(C(C)=O)cc1Br.
What is the InChIKey of 1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone?
The InChIKey is ZNOHORFYVDUTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-5-16(9-10(2)3)14-7-6-12(11(4)17)8-13(14)15/h6-8,10H,5,9H2,1-4H3.
What are the key properties of 1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone?
1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone has a molecular weight of 298.22 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone is sourced from PubChem (CID 55132067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).