benzyl 3-(1-aminopropylideneamino)propanoate

C13H18N2O2 — CID 166816897

IUPACbenzyl 3-(1-aminopropylideneamino)propanoate
SMILESCC/C(N)=N\CCC(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O2/c1-2-12(14)15-9-8-13(16)17-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H2,14,15)
InChIKeyMJTPOPDZTBUGRK-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.89
Rot. Bonds6

About benzyl 3-(1-aminopropylideneamino)propanoate

benzyl 3-(1-aminopropylideneamino)propanoate (PubChem CID 166816897) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is benzyl 3-(1-aminopropylideneamino)propanoate.

Molecular Properties

Compound Namebenzyl 3-(1-aminopropylideneamino)propanoate
PubChem CID166816897
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namebenzyl 3-(1-aminopropylideneamino)propanoate
SMILESCC/C(N)=N\CCC(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O2/c1-2-12(14)15-9-8-13(16)17-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H2,14,15)
InChIKeyMJTPOPDZTBUGRK-UHFFFAOYSA-N
XLogP1.89
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl propanoate;hydrochloride
CID 140986165
benzyl butanoate;propanoic acid
CID 175271849
benzyl 4-propanoyloxybutanoate
CID 163613543
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 4-oxoheptanoate
CID 172815327
benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
benzyl heptadecanoate
CID 522569
N'-(3-phenylpropyl)propanimidamide
CID 62049417
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
benzyl butanoate isocyanate
CID 22617239
1-O-benzyl 12-O-carbamoyl dodecanedioate
CID 159562701
benzyl propanoate;butyl propanoate
CID 19966788

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1-aminopropylideneamino)propanoate?
The IUPAC name of benzyl 3-(1-aminopropylideneamino)propanoate (CID 166816897) is benzyl 3-(1-aminopropylideneamino)propanoate.
What is the SMILES notation for benzyl 3-(1-aminopropylideneamino)propanoate?
The canonical SMILES for benzyl 3-(1-aminopropylideneamino)propanoate is CC/C(N)=N\CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(1-aminopropylideneamino)propanoate?
The InChIKey is MJTPOPDZTBUGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-12(14)15-9-8-13(16)17-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H2,14,15).
What are the key properties of benzyl 3-(1-aminopropylideneamino)propanoate?
benzyl 3-(1-aminopropylideneamino)propanoate has a molecular weight of 234.30 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1-aminopropylideneamino)propanoate is sourced from PubChem (CID 166816897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).