3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one

C12H16BrNO2 — CID 116584145

IUPAC3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one
SMILESCCC(N)C(=O)Cc1cc(Br)ccc1OC
InChIInChI=1S/C12H16BrNO2/c1-3-10(14)11(15)7-8-6-9(13)4-5-12(8)16-2/h4-6,10H,3,7,14H2,1-2H3
InChIKeyDSVCPTPLYUNLJF-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.31
Rot. Bonds5

About 3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one

3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one (PubChem CID 116584145) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one.

Molecular Properties

Compound Name3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one
PubChem CID116584145
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one
SMILESCCC(N)C(=O)Cc1cc(Br)ccc1OC
InChIInChI=1S/C12H16BrNO2/c1-3-10(14)11(15)7-8-6-9(13)4-5-12(8)16-2/h4-6,10H,3,7,14H2,1-2H3
InChIKeyDSVCPTPLYUNLJF-UHFFFAOYSA-N
XLogP2.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one
CID 116567439
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 79024442
N-(1-aminopropan-2-yl)-2-(5-bromo-2-methoxyphenyl)-N-methylacetamide
CID 119583075
propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate
CID 82550039
7-amino-1-(5-bromo-2-methoxyphenyl)-5-ethylheptan-2-one
CID 116578332
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide
CID 93367470
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid
CID 105353057
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylhexanamide
CID 103830977
N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide
CID 119497012
1-(2-amino-4-bromophenyl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116591939
2-amino-N-(5-bromo-2-methoxyphenyl)-3-hydroxy-N-methylpropanamide
CID 115179710

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one?
The IUPAC name of 3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one (CID 116584145) is 3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one.
What is the SMILES notation for 3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one?
The canonical SMILES for 3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one is CCC(N)C(=O)Cc1cc(Br)ccc1OC.
What is the InChIKey of 3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one?
The InChIKey is DSVCPTPLYUNLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-10(14)11(15)7-8-6-9(13)4-5-12(8)16-2/h4-6,10H,3,7,14H2,1-2H3.
What are the key properties of 3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one?
3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one has a molecular weight of 286.17 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one is sourced from PubChem (CID 116584145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).