2-amino-1-(4-bromophenyl)pentan-3-one

C11H14BrNO — CID 77428237

IUPAC2-amino-1-(4-bromophenyl)pentan-3-one
SMILESCCC(=O)C(N)Cc1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO/c1-2-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6,10H,2,7,13H2,1H3
InChIKeyNEESOKVQAQIJEY-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.30
Rot. Bonds4

About 2-amino-1-(4-bromophenyl)pentan-3-one

2-amino-1-(4-bromophenyl)pentan-3-one (PubChem CID 77428237) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 2-amino-1-(4-bromophenyl)pentan-3-one.

Molecular Properties

Compound Name2-amino-1-(4-bromophenyl)pentan-3-one
PubChem CID77428237
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name2-amino-1-(4-bromophenyl)pentan-3-one
SMILESCCC(=O)C(N)Cc1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO/c1-2-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6,10H,2,7,13H2,1H3
InChIKeyNEESOKVQAQIJEY-UHFFFAOYSA-N
XLogP2.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane
CID 145152380
(2R)-2-amino-3-(4-bromophenyl)propanoyl iodide
CID 90069243
[2-amino-3-(4-bromophenyl)propyl] propanoate
CID 151801688
2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one
CID 145131332
4-(4-bromophenyl)but-1-ene-2,3-diamine
CID 139569108
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
(2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide
CID 79024112
ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate
CID 59607859
5-(4-bromophenyl)-4-methylpentan-2-one
CID 64718506
ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate
CID 126659714
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromophenyl)pentan-3-one?
The IUPAC name of 2-amino-1-(4-bromophenyl)pentan-3-one (CID 77428237) is 2-amino-1-(4-bromophenyl)pentan-3-one.
What is the SMILES notation for 2-amino-1-(4-bromophenyl)pentan-3-one?
The canonical SMILES for 2-amino-1-(4-bromophenyl)pentan-3-one is CCC(=O)C(N)Cc1ccc(Br)cc1.
What is the InChIKey of 2-amino-1-(4-bromophenyl)pentan-3-one?
The InChIKey is NEESOKVQAQIJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-2-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6,10H,2,7,13H2,1H3.
What are the key properties of 2-amino-1-(4-bromophenyl)pentan-3-one?
2-amino-1-(4-bromophenyl)pentan-3-one has a molecular weight of 256.14 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-bromophenyl)pentan-3-one is sourced from PubChem (CID 77428237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).