(2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate

C13H18BrNO2 — CID 82824277

IUPAC(2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate
SMILESCC(C)NCCC(=O)OCc1ccccc1Br
InChIInChI=1S/C13H18BrNO2/c1-10(2)15-8-7-13(16)17-9-11-5-3-4-6-12(11)14/h3-6,10,15H,7-9H2,1-2H3
InChIKeyLJZVRYSGNUALBN-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.88
Rot. Bonds6

About (2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate

(2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate (PubChem CID 82824277) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate
PubChem CID82824277
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate
SMILESCC(C)NCCC(=O)OCc1ccccc1Br
InChIInChI=1S/C13H18BrNO2/c1-10(2)15-8-7-13(16)17-9-11-5-3-4-6-12(11)14/h3-6,10,15H,7-9H2,1-2H3
InChIKeyLJZVRYSGNUALBN-UHFFFAOYSA-N
XLogP2.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708623
(2-bromophenyl)methyl 2-(methylamino)acetate
CID 82824076
1-(2-bromophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 116558152
(2-bromophenyl)methyl (2S)-2-aminopropanoate
CID 82823528
(2-bromophenyl)methyl 3-(2-aminophenyl)propanoate
CID 107273925
5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
CID 91708468
(2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 23518844
(2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate
CID 102132563
(2-bromophenyl)methyl 3-(2-aminophenoxy)propanoate
CID 61321553
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160
methyl 2-[(2-bromophenyl)methylamino]propanoate
CID 60691069
ethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate
CID 108898028

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate?
The IUPAC name of (2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate (CID 82824277) is (2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate.
What is the SMILES notation for (2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate?
The canonical SMILES for (2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate is CC(C)NCCC(=O)OCc1ccccc1Br.
What is the InChIKey of (2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate?
The InChIKey is LJZVRYSGNUALBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-10(2)15-8-7-13(16)17-9-11-5-3-4-6-12(11)14/h3-6,10,15H,7-9H2,1-2H3.
What are the key properties of (2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate?
(2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate has a molecular weight of 300.20 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate is sourced from PubChem (CID 82824277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).