(3-bromophenyl)methyl 2-aminopentanoate

C12H16BrNO2 — CID 82824771

IUPAC(3-bromophenyl)methyl 2-aminopentanoate
SMILESCCCC(N)C(=O)OCc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-2-4-11(14)12(15)16-8-9-5-3-6-10(13)7-9/h3,5-7,11H,2,4,8,14H2,1H3
InChIKeyWIORIQBFOABUFZ-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.62
Rot. Bonds5

About (3-bromophenyl)methyl 2-aminopentanoate

(3-bromophenyl)methyl 2-aminopentanoate (PubChem CID 82824771) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is (3-bromophenyl)methyl 2-aminopentanoate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 2-aminopentanoate
PubChem CID82824771
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name(3-bromophenyl)methyl 2-aminopentanoate
SMILESCCCC(N)C(=O)OCc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-2-4-11(14)12(15)16-8-9-5-3-6-10(13)7-9/h3,5-7,11H,2,4,8,14H2,1H3
InChIKeyWIORIQBFOABUFZ-UHFFFAOYSA-N
XLogP2.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromophenyl)methyl (2R)-2-aminobutanoate
CID 82823732
(3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate
CID 104983564
(3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate
CID 113353141
ethyl 2-[(3-bromophenyl)methoxy]propanoate
CID 82827861
(4-chlorophenyl)methyl 2-aminopentanoate
CID 65126938
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
(3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate
CID 107825319
(3-chlorophenyl)methyl 2-amino-4-methoxybutanoate
CID 65126822
2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720489
(2S)-2-amino-N-[(3-bromophenyl)methyl]hexanamide
CID 103831227
5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708476

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 2-aminopentanoate?
The IUPAC name of (3-bromophenyl)methyl 2-aminopentanoate (CID 82824771) is (3-bromophenyl)methyl 2-aminopentanoate.
What is the SMILES notation for (3-bromophenyl)methyl 2-aminopentanoate?
The canonical SMILES for (3-bromophenyl)methyl 2-aminopentanoate is CCCC(N)C(=O)OCc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)methyl 2-aminopentanoate?
The InChIKey is WIORIQBFOABUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-4-11(14)12(15)16-8-9-5-3-6-10(13)7-9/h3,5-7,11H,2,4,8,14H2,1H3.
What are the key properties of (3-bromophenyl)methyl 2-aminopentanoate?
(3-bromophenyl)methyl 2-aminopentanoate has a molecular weight of 286.17 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 2-aminopentanoate is sourced from PubChem (CID 82824771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).