(2-bromophenyl)methyl 3-(2-aminophenyl)propanoate

C16H16BrNO2 — CID 107273925

IUPAC(2-bromophenyl)methyl 3-(2-aminophenyl)propanoate
SMILESNc1ccccc1CCC(=O)OCc1ccccc1Br
InChIInChI=1S/C16H16BrNO2/c17-14-7-3-1-6-13(14)11-20-16(19)10-9-12-5-2-4-8-15(12)18/h1-8H,9-11,18H2
InChIKeyHYPGVTHDVHERKC-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.71
Rot. Bonds5

About (2-bromophenyl)methyl 3-(2-aminophenyl)propanoate

(2-bromophenyl)methyl 3-(2-aminophenyl)propanoate (PubChem CID 107273925) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is (2-bromophenyl)methyl 3-(2-aminophenyl)propanoate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 3-(2-aminophenyl)propanoate
PubChem CID107273925
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name(2-bromophenyl)methyl 3-(2-aminophenyl)propanoate
SMILESNc1ccccc1CCC(=O)OCc1ccccc1Br
InChIInChI=1S/C16H16BrNO2/c17-14-7-3-1-6-13(14)11-20-16(19)10-9-12-5-2-4-8-15(12)18/h1-8H,9-11,18H2
InChIKeyHYPGVTHDVHERKC-UHFFFAOYSA-N
XLogP3.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-bromophenyl)methyl 3-(2-aminophenoxy)propanoate
CID 61321553
(3-bromophenyl)methyl 3-(2-aminophenyl)propanoate
CID 107273924
(2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate
CID 82824277
1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708623
(2-bromophenyl)methyl 2-(methylamino)acetate
CID 82824076
5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
CID 91708468
(2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 23518844
3-(2-methoxyethoxy)propyl 3-(2-aminophenyl)propanoate
CID 107273933
(2-bromophenyl)methyl (2S)-2-aminopropanoate
CID 82823528
3-(2-aminophenyl)-N-(3-bromo-2-hydroxyphenyl)propanamide
CID 107273305
(2-bromophenyl)methyl 2-(2-nitrophenyl)acetate
CID 55316012
1-phenylethyl 3-(2-aminophenyl)propanoate
CID 107273888

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 3-(2-aminophenyl)propanoate?
The IUPAC name of (2-bromophenyl)methyl 3-(2-aminophenyl)propanoate (CID 107273925) is (2-bromophenyl)methyl 3-(2-aminophenyl)propanoate.
What is the SMILES notation for (2-bromophenyl)methyl 3-(2-aminophenyl)propanoate?
The canonical SMILES for (2-bromophenyl)methyl 3-(2-aminophenyl)propanoate is Nc1ccccc1CCC(=O)OCc1ccccc1Br.
What is the InChIKey of (2-bromophenyl)methyl 3-(2-aminophenyl)propanoate?
The InChIKey is HYPGVTHDVHERKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c17-14-7-3-1-6-13(14)11-20-16(19)10-9-12-5-2-4-8-15(12)18/h1-8H,9-11,18H2.
What are the key properties of (2-bromophenyl)methyl 3-(2-aminophenyl)propanoate?
(2-bromophenyl)methyl 3-(2-aminophenyl)propanoate has a molecular weight of 334.21 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 3-(2-aminophenyl)propanoate is sourced from PubChem (CID 107273925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).