2-amino-1-(5-bromo-2-cyclobutyloxy-3-methoxyphenyl)ethanone

C13H16BrNO3 — CID 117499384

IUPAC2-amino-1-(5-bromo-2-cyclobutyloxy-3-methoxyphenyl)ethanone
SMILESCOc1cc(Br)cc(C(=O)CN)c1OC1CCC1
InChIInChI=1S/C13H16BrNO3/c1-17-12-6-8(14)5-10(11(16)7-15)13(12)18-9-3-2-4-9/h5-6,9H,2-4,7,15H2,1H3
InChIKeyVPHNYGKYASXIEK-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.53
Rot. Bonds5

About 2-amino-1-(5-bromo-2-cyclobutyloxy-3-methoxyphenyl)ethanone

2-amino-1-(5-bromo-2-cyclobutyloxy-3-methoxyphenyl)ethanone (PubChem CID 117499384) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-amino-1-(5-bromo-2-cyclobutyloxy-3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(5-bromo-2-cyclobutyloxy-3-methoxyphenyl)ethanone
PubChem CID117499384
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-amino-1-(5-bromo-2-cyclobutyloxy-3-methoxyphenyl)ethanone
SMILESCOc1cc(Br)cc(C(=O)CN)c1OC1CCC1
InChIInChI=1S/C13H16BrNO3/c1-17-12-6-8(14)5-10(11(16)7-15)13(12)18-9-3-2-4-9/h5-6,9H,2-4,7,15H2,1H3
InChIKeyVPHNYGKYASXIEK-UHFFFAOYSA-N
XLogP2.53
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-cyclobutyloxy-3-methoxyphenol
CID 84713521
2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone
CID 117461159
3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)propan-1-amine
CID 117483705
2-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
CID 117376031
2-amino-1-(2-cyclopentyloxy-3,4-dimethylphenyl)ethanone
CID 117371020
[1-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)cyclopropyl]methanamine
CID 117497040
3-amino-1-(2-cyclopropyloxy-3-methoxyphenyl)propan-1-one
CID 117342156
O-[2-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)ethyl]hydroxylamine
CID 117486423
5-chloro-2-cyclohexyloxy-3-methoxybenzoic acid
CID 113438795
2-amino-1-(5-bromo-2-chloro-4-methoxyphenyl)ethanone
CID 84714845
1-bromo-2-cyclobutyloxy-3-methoxybenzene
CID 84709057
3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal
CID 117498254

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-bromo-2-cyclobutyloxy-3-methoxyphenyl)ethanone?
The IUPAC name of 2-amino-1-(5-bromo-2-cyclobutyloxy-3-methoxyphenyl)ethanone (CID 117499384) is 2-amino-1-(5-bromo-2-cyclobutyloxy-3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-amino-1-(5-bromo-2-cyclobutyloxy-3-methoxyphenyl)ethanone?
The canonical SMILES for 2-amino-1-(5-bromo-2-cyclobutyloxy-3-methoxyphenyl)ethanone is COc1cc(Br)cc(C(=O)CN)c1OC1CCC1.
What is the InChIKey of 2-amino-1-(5-bromo-2-cyclobutyloxy-3-methoxyphenyl)ethanone?
The InChIKey is VPHNYGKYASXIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-17-12-6-8(14)5-10(11(16)7-15)13(12)18-9-3-2-4-9/h5-6,9H,2-4,7,15H2,1H3.
What are the key properties of 2-amino-1-(5-bromo-2-cyclobutyloxy-3-methoxyphenyl)ethanone?
2-amino-1-(5-bromo-2-cyclobutyloxy-3-methoxyphenyl)ethanone has a molecular weight of 314.18 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-bromo-2-cyclobutyloxy-3-methoxyphenyl)ethanone is sourced from PubChem (CID 117499384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).