methyl 3-[(3-bromophenyl)methylamino]propanoate;hydrochloride

C11H15BrClNO2 — CID 75525896

IUPACmethyl 3-[(3-bromophenyl)methylamino]propanoate;hydrochloride
SMILESCOC(=O)CCNCc1cccc(Br)c1.Cl
InChIInChI=1S/C11H14BrNO2.ClH/c1-15-11(14)5-6-13-8-9-3-2-4-10(12)7-9;/h2-4,7,13H,5-6,8H2,1H3;1H
InChIKeyPYMCZFBWECENHC-UHFFFAOYSA-N
MW308.60 g/mol
LogP2.52
Rot. Bonds5

About methyl 3-[(3-bromophenyl)methylamino]propanoate;hydrochloride

methyl 3-[(3-bromophenyl)methylamino]propanoate;hydrochloride (PubChem CID 75525896) has the molecular formula C11H15BrClNO2 and a molecular weight of 308.60 g/mol. Its IUPAC name is methyl 3-[(3-bromophenyl)methylamino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(3-bromophenyl)methylamino]propanoate;hydrochloride
PubChem CID75525896
Molecular FormulaC11H15BrClNO2
Molecular Weight308.60 g/mol
Exact Mass307.00
IUPAC Namemethyl 3-[(3-bromophenyl)methylamino]propanoate;hydrochloride
SMILESCOC(=O)CCNCc1cccc(Br)c1.Cl
InChIInChI=1S/C11H14BrNO2.ClH/c1-15-11(14)5-6-13-8-9-3-2-4-10(12)7-9;/h2-4,7,13H,5-6,8H2,1H3;1H
InChIKeyPYMCZFBWECENHC-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.60
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[(3-bromophenyl)methylamino]propanoate;hydrochloride 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 methyl 3-[(3-bromophenyl)methylamino]propanoate;hydrochloride?
The IUPAC name of methyl 3-[(3-bromophenyl)methylamino]propanoate;hydrochloride (CID 75525896) is methyl 3-[(3-bromophenyl)methylamino]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[(3-bromophenyl)methylamino]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[(3-bromophenyl)methylamino]propanoate;hydrochloride is COC(=O)CCNCc1cccc(Br)c1.Cl.
What is the InChIKey of methyl 3-[(3-bromophenyl)methylamino]propanoate;hydrochloride?
The InChIKey is PYMCZFBWECENHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2.ClH/c1-15-11(14)5-6-13-8-9-3-2-4-10(12)7-9;/h2-4,7,13H,5-6,8H2,1H3;1H.
What are the key properties of methyl 3-[(3-bromophenyl)methylamino]propanoate;hydrochloride?
methyl 3-[(3-bromophenyl)methylamino]propanoate;hydrochloride has a molecular weight of 308.60 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromophenyl)methylamino]propanoate;hydrochloride is sourced from PubChem (CID 75525896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).