1-[5-bromo-2-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanone

C13H16BrNO2 — CID 117480153

IUPAC1-[5-bromo-2-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(Br)ccc1OCC1CC1
InChIInChI=1S/C13H16BrNO2/c1-15-7-12(16)11-6-10(14)4-5-13(11)17-8-9-2-3-9/h4-6,9,15H,2-3,7-8H2,1H3
InChIKeyVCFJQSOHBAZBDR-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.64
Rot. Bonds6

About 1-[5-bromo-2-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanone

1-[5-bromo-2-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanone (PubChem CID 117480153) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[5-bromo-2-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanone
PubChem CID117480153
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-[5-bromo-2-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(Br)ccc1OCC1CC1
InChIInChI=1S/C13H16BrNO2/c1-15-7-12(16)11-6-10(14)4-5-13(11)17-8-9-2-3-9/h4-6,9,15H,2-3,7-8H2,1H3
InChIKeyVCFJQSOHBAZBDR-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanone?
The IUPAC name of 1-[5-bromo-2-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanone (CID 117480153) is 1-[5-bromo-2-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[5-bromo-2-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[5-bromo-2-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanone is CNCC(=O)c1cc(Br)ccc1OCC1CC1.
What is the InChIKey of 1-[5-bromo-2-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanone?
The InChIKey is VCFJQSOHBAZBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-15-7-12(16)11-6-10(14)4-5-13(11)17-8-9-2-3-9/h4-6,9,15H,2-3,7-8H2,1H3.
What are the key properties of 1-[5-bromo-2-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanone?
1-[5-bromo-2-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanone has a molecular weight of 298.18 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanone is sourced from PubChem (CID 117480153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).