(3-bromophenyl)methyl 2-piperazin-1-ylpropanoate

C14H19BrN2O2 — CID 82824066

IUPAC(3-bromophenyl)methyl 2-piperazin-1-ylpropanoate
SMILESCC(C(=O)OCc1cccc(Br)c1)N1CCNCC1
InChIInChI=1S/C14H19BrN2O2/c1-11(17-7-5-16-6-8-17)14(18)19-10-12-3-2-4-13(15)9-12/h2-4,9,11,16H,5-8,10H2,1H3
InChIKeyAVTNKIXKSQZOOJ-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.79
Rot. Bonds4

About (3-bromophenyl)methyl 2-piperazin-1-ylpropanoate

(3-bromophenyl)methyl 2-piperazin-1-ylpropanoate (PubChem CID 82824066) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is (3-bromophenyl)methyl 2-piperazin-1-ylpropanoate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 2-piperazin-1-ylpropanoate
PubChem CID82824066
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name(3-bromophenyl)methyl 2-piperazin-1-ylpropanoate
SMILESCC(C(=O)OCc1cccc(Br)c1)N1CCNCC1
InChIInChI=1S/C14H19BrN2O2/c1-11(17-7-5-16-6-8-17)14(18)19-10-12-3-2-4-13(15)9-12/h2-4,9,11,16H,5-8,10H2,1H3
InChIKeyAVTNKIXKSQZOOJ-UHFFFAOYSA-N
XLogP1.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-2-piperazin-1-ylpropan-1-one
CID 83559257
1-[1-(3-bromophenyl)propan-2-yl]piperazine
CID 82024249
(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573218
(3-bromophenyl)methyl (2R)-2-aminobutanoate
CID 82823732
(3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate
CID 113353141
benzyl 2-(4-oxopiperidin-1-yl)propanoate
CID 82342726
(3-bromophenyl)methyl 2-aminopentanoate
CID 82824771
3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one
CID 82095210
3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980775
3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402089
(3-bromophenyl)methyl 2-(azetidin-3-yl)acetate
CID 82824071
N-[(3-chlorophenyl)methyl]-N-methyl-2-piperazin-1-ylpropanamide
CID 61417366

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 2-piperazin-1-ylpropanoate?
The IUPAC name of (3-bromophenyl)methyl 2-piperazin-1-ylpropanoate (CID 82824066) is (3-bromophenyl)methyl 2-piperazin-1-ylpropanoate.
What is the SMILES notation for (3-bromophenyl)methyl 2-piperazin-1-ylpropanoate?
The canonical SMILES for (3-bromophenyl)methyl 2-piperazin-1-ylpropanoate is CC(C(=O)OCc1cccc(Br)c1)N1CCNCC1.
What is the InChIKey of (3-bromophenyl)methyl 2-piperazin-1-ylpropanoate?
The InChIKey is AVTNKIXKSQZOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-11(17-7-5-16-6-8-17)14(18)19-10-12-3-2-4-13(15)9-12/h2-4,9,11,16H,5-8,10H2,1H3.
What are the key properties of (3-bromophenyl)methyl 2-piperazin-1-ylpropanoate?
(3-bromophenyl)methyl 2-piperazin-1-ylpropanoate has a molecular weight of 327.22 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 2-piperazin-1-ylpropanoate is sourced from PubChem (CID 82824066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).