methyl 3-amino-4-(3-aminopropanoyl)benzoate

C11H14N2O3 — CID 129264159

IUPACmethyl 3-amino-4-(3-aminopropanoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)CCN)c(N)c1
InChIInChI=1S/C11H14N2O3/c1-16-11(15)7-2-3-8(9(13)6-7)10(14)4-5-12/h2-3,6H,4-5,12-13H2,1H3
InChIKeyHEDMYBIIXIZHJW-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.59
Rot. Bonds4

About methyl 3-amino-4-(3-aminopropanoyl)benzoate

methyl 3-amino-4-(3-aminopropanoyl)benzoate (PubChem CID 129264159) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 3-amino-4-(3-aminopropanoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(3-aminopropanoyl)benzoate
PubChem CID129264159
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Namemethyl 3-amino-4-(3-aminopropanoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)CCN)c(N)c1
InChIInChI=1S/C11H14N2O3/c1-16-11(15)7-2-3-8(9(13)6-7)10(14)4-5-12/h2-3,6H,4-5,12-13H2,1H3
InChIKeyHEDMYBIIXIZHJW-UHFFFAOYSA-N
XLogP0.59
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-(3-chloropropanoyl)benzoate
CID 134648540
methyl 3-amino-4-(3-bromopropanoyl)benzoate
CID 134648523
methyl 2-amino-4-propanoylbenzoate
CID 134648502
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
CID 134613629
methyl 4-amino-3-methoxybenzoate
CID 602411
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate
CID 143743861
methyl 3-amino-4-(3-methoxypropanoylamino)benzoate
CID 110480525
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
CID 171881934

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(3-aminopropanoyl)benzoate?
The IUPAC name of methyl 3-amino-4-(3-aminopropanoyl)benzoate (CID 129264159) is methyl 3-amino-4-(3-aminopropanoyl)benzoate.
What is the SMILES notation for methyl 3-amino-4-(3-aminopropanoyl)benzoate?
The canonical SMILES for methyl 3-amino-4-(3-aminopropanoyl)benzoate is COC(=O)c1ccc(C(=O)CCN)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(3-aminopropanoyl)benzoate?
The InChIKey is HEDMYBIIXIZHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-16-11(15)7-2-3-8(9(13)6-7)10(14)4-5-12/h2-3,6H,4-5,12-13H2,1H3.
What are the key properties of methyl 3-amino-4-(3-aminopropanoyl)benzoate?
methyl 3-amino-4-(3-aminopropanoyl)benzoate has a molecular weight of 222.24 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(3-aminopropanoyl)benzoate is sourced from PubChem (CID 129264159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).