1-(2-bromophenyl)-3-(propylamino)propan-2-one

C12H16BrNO — CID 116562785

IUPAC1-(2-bromophenyl)-3-(propylamino)propan-2-one
SMILESCCCNCC(=O)Cc1ccccc1Br
InChIInChI=1S/C12H16BrNO/c1-2-7-14-9-11(15)8-10-5-3-4-6-12(10)13/h3-6,14H,2,7-9H2,1H3
InChIKeyXCWWPDISKBJBBF-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.56
Rot. Bonds6

About 1-(2-bromophenyl)-3-(propylamino)propan-2-one

1-(2-bromophenyl)-3-(propylamino)propan-2-one (PubChem CID 116562785) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(propylamino)propan-2-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(propylamino)propan-2-one
PubChem CID116562785
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name1-(2-bromophenyl)-3-(propylamino)propan-2-one
SMILESCCCNCC(=O)Cc1ccccc1Br
InChIInChI=1S/C12H16BrNO/c1-2-7-14-9-11(15)8-10-5-3-4-6-12(10)13/h3-6,14H,2,7-9H2,1H3
InChIKeyXCWWPDISKBJBBF-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromophenyl)-3-(ethylamino)propan-2-one
CID 116562504
1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one
CID 116562954
2-(2-bromophenyl)-N-pentylacetamide
CID 113098374
[2-(2-bromophenyl)acetyl] propanoate
CID 90987383
2-(2-bromophenyl)acetyl bromide
CID 87290551
1-(2-bromophenyl)pentane-2,3-dione
CID 173141263
1-(2-bromophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 116558152
N-[(2-hydroxyphenyl)methyl]-2-(propylamino)acetamide
CID 114332282
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
1-(4-amino-3-pyridinyl)-3-(propylamino)propan-2-one
CID 116562799
(2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide
CID 95152378
1-(furan-3-yl)-3-(propylamino)propan-2-one
CID 116562918

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(propylamino)propan-2-one?
The IUPAC name of 1-(2-bromophenyl)-3-(propylamino)propan-2-one (CID 116562785) is 1-(2-bromophenyl)-3-(propylamino)propan-2-one.
What is the SMILES notation for 1-(2-bromophenyl)-3-(propylamino)propan-2-one?
The canonical SMILES for 1-(2-bromophenyl)-3-(propylamino)propan-2-one is CCCNCC(=O)Cc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-3-(propylamino)propan-2-one?
The InChIKey is XCWWPDISKBJBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-2-7-14-9-11(15)8-10-5-3-4-6-12(10)13/h3-6,14H,2,7-9H2,1H3.
What are the key properties of 1-(2-bromophenyl)-3-(propylamino)propan-2-one?
1-(2-bromophenyl)-3-(propylamino)propan-2-one has a molecular weight of 270.17 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-(propylamino)propan-2-one is sourced from PubChem (CID 116562785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).