3-amino-1-(3-bromophenyl)butan-1-one

C10H12BrNO — CID 81462573

IUPAC3-amino-1-(3-bromophenyl)butan-1-one
SMILESCC(N)CC(=O)c1cccc(Br)c1
InChIInChI=1S/C10H12BrNO/c1-7(12)5-10(13)8-3-2-4-9(11)6-8/h2-4,6-7H,5,12H2,1H3
InChIKeyYUYJQZJUGOEERG-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.37
Rot. Bonds3

About 3-amino-1-(3-bromophenyl)butan-1-one

3-amino-1-(3-bromophenyl)butan-1-one (PubChem CID 81462573) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 3-amino-1-(3-bromophenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-(3-bromophenyl)butan-1-one
PubChem CID81462573
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name3-amino-1-(3-bromophenyl)butan-1-one
SMILESCC(N)CC(=O)c1cccc(Br)c1
InChIInChI=1S/C10H12BrNO/c1-7(12)5-10(13)8-3-2-4-9(11)6-8/h2-4,6-7H,5,12H2,1H3
InChIKeyYUYJQZJUGOEERG-UHFFFAOYSA-N
XLogP2.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116555955
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-(3-bromophenyl)butan-1-one
CID 18417701
3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one
CID 81463565
1-(3-bromophenyl)-2-propan-2-ylsulfinylethanone
CID 64639156
4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid
CID 13420315
3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197
[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2404662
1-(3-bromophenyl)-2-iodoethanone
CID 22380807
[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
ethyl 2-[2-(3-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate
CID 132528380
[2-(3-bromophenyl)-2-oxoethyl] carbamate
CID 67555042

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-bromophenyl)butan-1-one?
The IUPAC name of 3-amino-1-(3-bromophenyl)butan-1-one (CID 81462573) is 3-amino-1-(3-bromophenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-(3-bromophenyl)butan-1-one?
The canonical SMILES for 3-amino-1-(3-bromophenyl)butan-1-one is CC(N)CC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-amino-1-(3-bromophenyl)butan-1-one?
The InChIKey is YUYJQZJUGOEERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c1-7(12)5-10(13)8-3-2-4-9(11)6-8/h2-4,6-7H,5,12H2,1H3.
What are the key properties of 3-amino-1-(3-bromophenyl)butan-1-one?
3-amino-1-(3-bromophenyl)butan-1-one has a molecular weight of 242.12 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-bromophenyl)butan-1-one is sourced from PubChem (CID 81462573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).