3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate

C13H14BrN3O2 — CID 61492876

IUPAC3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate
SMILESNc1cc(C(=O)OCCCn2ccnc2)ccc1Br
InChIInChI=1S/C13H14BrN3O2/c14-11-3-2-10(8-12(11)15)13(18)19-7-1-5-17-6-4-16-9-17/h2-4,6,8-9H,1,5,7,15H2
InChIKeyMBDZCAXFVRXJPC-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.47
Rot. Bonds5

About 3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate

3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate (PubChem CID 61492876) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate.

Molecular Properties

Compound Name3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate
PubChem CID61492876
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate
SMILESNc1cc(C(=O)OCCCn2ccnc2)ccc1Br
InChIInChI=1S/C13H14BrN3O2/c14-11-3-2-10(8-12(11)15)13(18)19-7-1-5-17-6-4-16-9-17/h2-4,6,8-9H,1,5,7,15H2
InChIKeyMBDZCAXFVRXJPC-UHFFFAOYSA-N
XLogP2.47
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-imidazol-1-ylpropyl 3-amino-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

Related Compounds

3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate
CID 61493172
3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61492986
3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate
CID 61492769
3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate
CID 61493246
ethyl 3-(3-imidazol-1-ylpropoxy)benzoate
CID 139771562
2-pyridin-3-ylethyl 3-amino-4-bromobenzoate
CID 63263115
3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103298018
3,3-dimethylbutyl 3-amino-4-bromobenzoate
CID 54957630
3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid
CID 114103565
4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545
2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate
CID 112706468
2-ethylsulfonylethyl 3-amino-4-bromobenzoate
CID 61321188

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate?
The IUPAC name of 3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate (CID 61492876) is 3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate.
What is the SMILES notation for 3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate?
The canonical SMILES for 3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate is Nc1cc(C(=O)OCCCn2ccnc2)ccc1Br.
What is the InChIKey of 3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate?
The InChIKey is MBDZCAXFVRXJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c14-11-3-2-10(8-12(11)15)13(18)19-7-1-5-17-6-4-16-9-17/h2-4,6,8-9H,1,5,7,15H2.
What are the key properties of 3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate?
3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate has a molecular weight of 324.18 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate is sourced from PubChem (CID 61492876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).