3-aminopropyl 4-bromobenzoate

C10H12BrNO2 — CID 71215851

IUPAC3-aminopropyl 4-bromobenzoate
SMILESNCCCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO2/c11-9-4-2-8(3-5-9)10(13)14-7-1-6-12/h2-5H,1,6-7,12H2
InChIKeyGWNHYZNFAMWUQU-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.95
Rot. Bonds4

About 3-aminopropyl 4-bromobenzoate

3-aminopropyl 4-bromobenzoate (PubChem CID 71215851) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 3-aminopropyl 4-bromobenzoate.

Molecular Properties

Compound Name3-aminopropyl 4-bromobenzoate
PubChem CID71215851
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name3-aminopropyl 4-bromobenzoate
SMILESNCCCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO2/c11-9-4-2-8(3-5-9)10(13)14-7-1-6-12/h2-5H,1,6-7,12H2
InChIKeyGWNHYZNFAMWUQU-UHFFFAOYSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-aminopropyl 4-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl 4-bromobenzoate?
The IUPAC name of 3-aminopropyl 4-bromobenzoate (CID 71215851) is 3-aminopropyl 4-bromobenzoate.
What is the SMILES notation for 3-aminopropyl 4-bromobenzoate?
The canonical SMILES for 3-aminopropyl 4-bromobenzoate is NCCCOC(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-aminopropyl 4-bromobenzoate?
The InChIKey is GWNHYZNFAMWUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c11-9-4-2-8(3-5-9)10(13)14-7-1-6-12/h2-5H,1,6-7,12H2.
What are the key properties of 3-aminopropyl 4-bromobenzoate?
3-aminopropyl 4-bromobenzoate has a molecular weight of 258.12 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl 4-bromobenzoate is sourced from PubChem (CID 71215851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).