1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone

C13H18BrNO3 — CID 106449370

IUPAC1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone
SMILESCCCOCCOc1c(N)cc(Br)cc1C(C)=O
InChIInChI=1S/C13H18BrNO3/c1-3-4-17-5-6-18-13-11(9(2)16)7-10(14)8-12(13)15/h7-8H,3-6,15H2,1-2H3
InChIKeyWHWVNIWDZXLQMF-UHFFFAOYSA-N
MW316.19 g/mol
LogP3.04
Rot. Bonds7

About 1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone

1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone (PubChem CID 106449370) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone
PubChem CID106449370
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone
SMILESCCCOCCOc1c(N)cc(Br)cc1C(C)=O
InChIInChI=1S/C13H18BrNO3/c1-3-4-17-5-6-18-13-11(9(2)16)7-10(14)8-12(13)15/h7-8H,3-6,15H2,1-2H3
InChIKeyWHWVNIWDZXLQMF-UHFFFAOYSA-N
XLogP3.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone
CID 116541361
5-bromo-3-methyl-2-(2-propoxyethoxy)aniline
CID 54853076
2-(2-acetyl-6-amino-4-bromophenoxy)-N-butylacetamide
CID 116541403
2-(2-acetyl-6-amino-4-bromophenoxy)-N-carbamoylacetamide
CID 116541385
1-[2-(2-acetyl-6-amino-4-bromophenoxy)ethyl]pyridin-2-one
CID 116541213
1-[3-amino-5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone
CID 116541331
3-bromo-5-fluoro-2-(2-propoxyethoxy)aniline
CID 106449299
2-(2-acetyl-6-amino-4-bromophenoxy)-N-(cyclopropylmethyl)acetamide
CID 116541398
1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone
CID 114345665
1-[3-amino-5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanone
CID 116541394
benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid
CID 90762646
3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline
CID 54853170

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone (CID 106449370) is 1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone is CCCOCCOc1c(N)cc(Br)cc1C(C)=O.
What is the InChIKey of 1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone?
The InChIKey is WHWVNIWDZXLQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-3-4-17-5-6-18-13-11(9(2)16)7-10(14)8-12(13)15/h7-8H,3-6,15H2,1-2H3.
What are the key properties of 1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone?
1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone has a molecular weight of 316.19 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone is sourced from PubChem (CID 106449370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).