methyl 3-(3-phenoxypropylamino)benzoate

C17H19NO3 — CID 82096562

IUPACmethyl 3-(3-phenoxypropylamino)benzoate
SMILESCOC(=O)c1cccc(NCCCOc2ccccc2)c1
InChIInChI=1S/C17H19NO3/c1-20-17(19)14-7-5-8-15(13-14)18-11-6-12-21-16-9-3-2-4-10-16/h2-5,7-10,13,18H,6,11-12H2,1H3
InChIKeyJIVPAVLZVVRMIH-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.35
Rot. Bonds7

About methyl 3-(3-phenoxypropylamino)benzoate

methyl 3-(3-phenoxypropylamino)benzoate (PubChem CID 82096562) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl 3-(3-phenoxypropylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-phenoxypropylamino)benzoate
PubChem CID82096562
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namemethyl 3-(3-phenoxypropylamino)benzoate
SMILESCOC(=O)c1cccc(NCCCOc2ccccc2)c1
InChIInChI=1S/C17H19NO3/c1-20-17(19)14-7-5-8-15(13-14)18-11-6-12-21-16-9-3-2-4-10-16/h2-5,7-10,13,18H,6,11-12H2,1H3
InChIKeyJIVPAVLZVVRMIH-UHFFFAOYSA-N
XLogP3.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(3-phenoxypropylamino)benzoate 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-(3-phenoxypropylamino)benzoic acid
CID 82096044
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145
3-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040
4-(3-phenoxypropylamino)benzamide
CID 60678988
methyl 3-[2-(4-methoxyphenoxy)ethylcarbamoylamino]benzoate
CID 108990581
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
methyl 3-anilinooxybenzoate
CID 54183467
2-methyl-4-(3-phenoxypropylamino)benzoic acid
CID 81273769
3-[2-(4-chlorophenoxy)ethylamino]benzoic acid
CID 82096042
N-[4-(3-phenoxypropylamino)phenyl]acetamide
CID 60678376
methyl 3-[3-(6-methyl-3-pyridinyl)propylamino]benzoate
CID 91649513
methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate
CID 109041391

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-phenoxypropylamino)benzoate?
The IUPAC name of methyl 3-(3-phenoxypropylamino)benzoate (CID 82096562) is methyl 3-(3-phenoxypropylamino)benzoate.
What is the SMILES notation for methyl 3-(3-phenoxypropylamino)benzoate?
The canonical SMILES for methyl 3-(3-phenoxypropylamino)benzoate is COC(=O)c1cccc(NCCCOc2ccccc2)c1.
What is the InChIKey of methyl 3-(3-phenoxypropylamino)benzoate?
The InChIKey is JIVPAVLZVVRMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-20-17(19)14-7-5-8-15(13-14)18-11-6-12-21-16-9-3-2-4-10-16/h2-5,7-10,13,18H,6,11-12H2,1H3.
What are the key properties of methyl 3-(3-phenoxypropylamino)benzoate?
methyl 3-(3-phenoxypropylamino)benzoate has a molecular weight of 285.34 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-phenoxypropylamino)benzoate is sourced from PubChem (CID 82096562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).