1-(2-amino-4-bromo-5-methylphenyl)propan-1-one

C10H12BrNO — CID 165442529

IUPAC1-(2-amino-4-bromo-5-methylphenyl)propan-1-one
SMILESCCC(=O)c1cc(C)c(Br)cc1N
InChIInChI=1S/C10H12BrNO/c1-3-10(13)7-4-6(2)8(11)5-9(7)12/h4-5H,3,12H2,1-2H3
InChIKeyMGSCNBHBNDJONU-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.93
Rot. Bonds2

About 1-(2-amino-4-bromo-5-methylphenyl)propan-1-one

1-(2-amino-4-bromo-5-methylphenyl)propan-1-one (PubChem CID 165442529) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 1-(2-amino-4-bromo-5-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-amino-4-bromo-5-methylphenyl)propan-1-one
PubChem CID165442529
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name1-(2-amino-4-bromo-5-methylphenyl)propan-1-one
SMILESCCC(=O)c1cc(C)c(Br)cc1N
InChIInChI=1S/C10H12BrNO/c1-3-10(13)7-4-6(2)8(11)5-9(7)12/h4-5H,3,12H2,1-2H3
InChIKeyMGSCNBHBNDJONU-UHFFFAOYSA-N
XLogP2.93
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-bromo-4-ethoxyphenyl)propan-1-one
CID 175263990
(4-amino-3-propanoylphenyl) propanoate
CID 54010386
1-(2-amino-4,5-dimethoxyphenyl)propan-1-one
CID 7148511
ethyl 2,5-dibromo-4-propanoylbenzoate
CID 142541176
2,5-dibromo-4-methylaniline
CID 15752291
1-(2-amino-4-hydroxyphenyl)propan-1-one
CID 22282751
(4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate
CID 154648218
1-(2-amino-5-fluoro-4-methoxyphenyl)propan-1-one
CID 165444384
1-(2-amino-5-fluoro-4-nitrosophenyl)propan-1-one
CID 143172262
1-(2-amino-4-bromo-5-chlorophenyl)-2-bromoethanone
CID 171011811
2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone
CID 171033512
1-(2-amino-4-tert-butylphenyl)propan-1-one
CID 23265761

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-bromo-5-methylphenyl)propan-1-one?
The IUPAC name of 1-(2-amino-4-bromo-5-methylphenyl)propan-1-one (CID 165442529) is 1-(2-amino-4-bromo-5-methylphenyl)propan-1-one.
What is the SMILES notation for 1-(2-amino-4-bromo-5-methylphenyl)propan-1-one?
The canonical SMILES for 1-(2-amino-4-bromo-5-methylphenyl)propan-1-one is CCC(=O)c1cc(C)c(Br)cc1N.
What is the InChIKey of 1-(2-amino-4-bromo-5-methylphenyl)propan-1-one?
The InChIKey is MGSCNBHBNDJONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c1-3-10(13)7-4-6(2)8(11)5-9(7)12/h4-5H,3,12H2,1-2H3.
What are the key properties of 1-(2-amino-4-bromo-5-methylphenyl)propan-1-one?
1-(2-amino-4-bromo-5-methylphenyl)propan-1-one has a molecular weight of 242.12 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-bromo-5-methylphenyl)propan-1-one is sourced from PubChem (CID 165442529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).