3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one

C11H14BrNO2 — CID 112629826

IUPAC3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one
SMILESCOCC(N)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO2/c1-15-7-10(13)6-11(14)8-2-4-9(12)5-3-8/h2-5,10H,6-7,13H2,1H3
InChIKeyBTHAHSRZVKSEBK-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.00
Rot. Bonds5

About 3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one

3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one (PubChem CID 112629826) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one
PubChem CID112629826
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one
SMILESCOCC(N)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO2/c1-15-7-10(13)6-11(14)8-2-4-9(12)5-3-8/h2-5,10H,6-7,13H2,1H3
InChIKeyBTHAHSRZVKSEBK-UHFFFAOYSA-N
XLogP2.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one
CID 112629850
(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
3-amino-5-methoxy-1-(4-methylphenyl)pentan-1-one
CID 103967319
4-bromo-N-(2-methoxyethoxy)benzamide
CID 79676789
(3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione
CID 51567159
ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate
CID 69499784
3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one
CID 112629857
methyl 2-(4-bromophenyl)-3-methoxypropanoate
CID 117245340
(1S)-1-(4-bromophenyl)-2-methoxyethanamine
CID 95448248
3-amino-1-(3,4-dimethoxyphenyl)-5-methoxypentan-1-one
CID 103967344
4-bromo-N-(3-methoxy-2-methylpropyl)benzamide
CID 48685252
1-(4-bromophenyl)-2-[1-methoxypropan-2-yl(methyl)amino]propan-1-one
CID 54946475

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one?
The IUPAC name of 3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one (CID 112629826) is 3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one.
What is the SMILES notation for 3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one?
The canonical SMILES for 3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one is COCC(N)CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one?
The InChIKey is BTHAHSRZVKSEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-15-7-10(13)6-11(14)8-2-4-9(12)5-3-8/h2-5,10H,6-7,13H2,1H3.
What are the key properties of 3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one?
3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one has a molecular weight of 272.14 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one is sourced from PubChem (CID 112629826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).