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

C16H16BrNO3 — CID 116541394

IUPAC1-[3-amino-5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanone
SMILESCOc1cccc(COc2c(N)cc(Br)cc2C(C)=O)c1
InChIInChI=1S/C16H16BrNO3/c1-10(19)14-7-12(17)8-15(18)16(14)21-9-11-4-3-5-13(6-11)20-2/h3-8H,9,18H2,1-2H3
InChIKeyGCARRJNCMFJDEF-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.82
Rot. Bonds5

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

1-[3-amino-5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanone (PubChem CID 116541394) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 1-[3-amino-5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanone
PubChem CID116541394
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name1-[3-amino-5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanone
SMILESCOc1cccc(COc2c(N)cc(Br)cc2C(C)=O)c1
InChIInChI=1S/C16H16BrNO3/c1-10(19)14-7-12(17)8-15(18)16(14)21-9-11-4-3-5-13(6-11)20-2/h3-8H,9,18H2,1-2H3
InChIKeyGCARRJNCMFJDEF-UHFFFAOYSA-N
XLogP3.82
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone
CID 116541361
3-bromo-2-[(3-methoxyphenyl)methoxy]benzoic acid
CID 61391310
3-bromo-5-fluoro-2-[(3-methoxyphenyl)methoxy]aniline
CID 43379359
5-bromo-2-[(3-methoxyphenyl)methoxy]pyridin-3-amine
CID 61227713
2-[(3-methoxyphenyl)methoxy]-3,5-dimethylaniline
CID 55036946
3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid
CID 102823525
5-amino-2-[(3-methoxyphenyl)methoxy]benzoic acid
CID 43379967
(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
CID 91698333
(3-methoxyphenyl)methyl 2-amino-3-bromobenzoate
CID 61235590
(3-bromophenyl)methyl 2-amino-4-methoxybenzoate
CID 115281028
2-[(3-methoxyphenyl)methoxy]prop-1-en-1-one
CID 134874113
4-[(3-methoxyphenyl)methoxy]benzene-1,2-diamine
CID 69307184

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanone?
The IUPAC name of 1-[3-amino-5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanone (CID 116541394) is 1-[3-amino-5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-amino-5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanone is COc1cccc(COc2c(N)cc(Br)cc2C(C)=O)c1.
What is the InChIKey of 1-[3-amino-5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanone?
The InChIKey is GCARRJNCMFJDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-10(19)14-7-12(17)8-15(18)16(14)21-9-11-4-3-5-13(6-11)20-2/h3-8H,9,18H2,1-2H3.
What are the key properties of 1-[3-amino-5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanone?
1-[3-amino-5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanone has a molecular weight of 350.21 g/mol, XLogP of 3.82, 5 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-[(3-methoxyphenyl)methoxy]phenyl]ethanone is sourced from PubChem (CID 116541394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).