3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one

C12H16BrNO — CID 116575083

IUPAC3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one
SMILESCCC(CN)C(=O)Cc1ccccc1Br
InChIInChI=1S/C12H16BrNO/c1-2-9(8-14)12(15)7-10-5-3-4-6-11(10)13/h3-6,9H,2,7-8,14H2,1H3
InChIKeyQTZKOECLMTVOFD-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.55
Rot. Bonds5

About 3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one

3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one (PubChem CID 116575083) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one
PubChem CID116575083
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one
SMILESCCC(CN)C(=O)Cc1ccccc1Br
InChIInChI=1S/C12H16BrNO/c1-2-9(8-14)12(15)7-10-5-3-4-6-11(10)13/h3-6,9H,2,7-8,14H2,1H3
InChIKeyQTZKOECLMTVOFD-UHFFFAOYSA-N
XLogP2.55
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one
CID 116574564
2-(aminomethyl)-N-(2,6-dibromophenyl)butanamide
CID 107599748
3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
CID 116575236
N-(3-amino-2-methylpropyl)-2-[(2-bromophenyl)methyl]butanamide
CID 119996342
N-(3-amino-2-methylpropyl)-2-[(2-bromophenyl)methyl]butanamide;hydrochloride
CID 119996341
3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one
CID 116574562
N-(2-amino-1-cyclopropylethyl)-2-[(2-bromophenyl)methyl]butanamide;hydrochloride
CID 119614689
2-(2-bromophenyl)acetyl bromide
CID 87290551
1-(2-bromophenyl)pentane-2,3-dione
CID 173141263
phenyl 2-(aminomethyl)butanoate
CID 174556274
4-amino-1-(2-bromophenyl)-5-methylhexan-2-one
CID 116606255
1-(2-bromophenyl)-2-methylpentan-3-one
CID 10967063

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one?
The IUPAC name of 3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one (CID 116575083) is 3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one is CCC(CN)C(=O)Cc1ccccc1Br.
What is the InChIKey of 3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one?
The InChIKey is QTZKOECLMTVOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-2-9(8-14)12(15)7-10-5-3-4-6-11(10)13/h3-6,9H,2,7-8,14H2,1H3.
What are the key properties of 3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one?
3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one has a molecular weight of 270.17 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one is sourced from PubChem (CID 116575083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).