(5-bromo-3-pyridinyl)methyl 3-(3-aminophenoxy)propanoate

C15H15BrN2O3 — CID 104808427

IUPAC(5-bromo-3-pyridinyl)methyl 3-(3-aminophenoxy)propanoate
SMILESNc1cccc(OCCC(=O)OCc2cncc(Br)c2)c1
InChIInChI=1S/C15H15BrN2O3/c16-12-6-11(8-18-9-12)10-21-15(19)4-5-20-14-3-1-2-13(17)7-14/h1-3,6-9H,4-5,10,17H2
InChIKeyVLSYXJWEWGRRQL-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.94
Rot. Bonds6

About (5-bromo-3-pyridinyl)methyl 3-(3-aminophenoxy)propanoate

(5-bromo-3-pyridinyl)methyl 3-(3-aminophenoxy)propanoate (PubChem CID 104808427) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)methyl 3-(3-aminophenoxy)propanoate.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)methyl 3-(3-aminophenoxy)propanoate
PubChem CID104808427
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name(5-bromo-3-pyridinyl)methyl 3-(3-aminophenoxy)propanoate
SMILESNc1cccc(OCCC(=O)OCc2cncc(Br)c2)c1
InChIInChI=1S/C15H15BrN2O3/c16-12-6-11(8-18-9-12)10-21-15(19)4-5-20-14-3-1-2-13(17)7-14/h1-3,6-9H,4-5,10,17H2
InChIKeyVLSYXJWEWGRRQL-UHFFFAOYSA-N
XLogP2.94
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pyridin-3-ylmethyl 3-(3-aminophenoxy)propanoate
CID 61315802
2-hydroxyethyl 3-(3-aminophenoxy)propanoate
CID 55136295
(5-methyl-3-pyridinyl)methyl 2-(3-aminophenoxy)acetate
CID 102878368
2-fluoroethyl 3-(3-aminophenoxy)propanoate
CID 80694480
3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate
CID 64565534
cyclopropylmethyl 3-(3-aminophenoxy)propanoate
CID 61309800
(5-ethylthiophen-2-yl)methyl 3-(3-aminophenoxy)propanoate
CID 61316761
2-pyridin-2-ylethyl 3-(3-aminophenoxy)propanoate
CID 61315045
3-ethoxypropyl 3-(3-aminophenoxy)propanoate
CID 65181006
3-(3-aminophenoxy)-N-[(4-bromophenyl)methyl]propanamide
CID 61091366
3-(3-aminophenoxy)-N-(5-methyl-3-pyridinyl)propanamide
CID 107584422
2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate
CID 106448500

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)methyl 3-(3-aminophenoxy)propanoate?
The IUPAC name of (5-bromo-3-pyridinyl)methyl 3-(3-aminophenoxy)propanoate (CID 104808427) is (5-bromo-3-pyridinyl)methyl 3-(3-aminophenoxy)propanoate.
What is the SMILES notation for (5-bromo-3-pyridinyl)methyl 3-(3-aminophenoxy)propanoate?
The canonical SMILES for (5-bromo-3-pyridinyl)methyl 3-(3-aminophenoxy)propanoate is Nc1cccc(OCCC(=O)OCc2cncc(Br)c2)c1.
What is the InChIKey of (5-bromo-3-pyridinyl)methyl 3-(3-aminophenoxy)propanoate?
The InChIKey is VLSYXJWEWGRRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c16-12-6-11(8-18-9-12)10-21-15(19)4-5-20-14-3-1-2-13(17)7-14/h1-3,6-9H,4-5,10,17H2.
What are the key properties of (5-bromo-3-pyridinyl)methyl 3-(3-aminophenoxy)propanoate?
(5-bromo-3-pyridinyl)methyl 3-(3-aminophenoxy)propanoate has a molecular weight of 351.20 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)methyl 3-(3-aminophenoxy)propanoate is sourced from PubChem (CID 104808427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).