methyl 2-(benzylideneamino)pentanoate

C13H17NO2 — CID 14118494

IUPACmethyl 2-(benzylideneamino)pentanoate
SMILESCCCC(/N=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C13H17NO2/c1-3-7-12(13(15)16-2)14-10-11-8-5-4-6-9-11/h4-6,8-10,12H,3,7H2,1-2H3/b14-10+
InChIKeyLPZWTRMLEHIIAJ-GXDHUFHOSA-N
MW219.28 g/mol
LogP2.45
Rot. Bonds5

About methyl 2-(benzylideneamino)pentanoate

methyl 2-(benzylideneamino)pentanoate (PubChem CID 14118494) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 2-(benzylideneamino)pentanoate.

Molecular Properties

Compound Namemethyl 2-(benzylideneamino)pentanoate
PubChem CID14118494
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 2-(benzylideneamino)pentanoate
SMILESCCCC(/N=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C13H17NO2/c1-3-7-12(13(15)16-2)14-10-11-8-5-4-6-9-11/h4-6,8-10,12H,3,7H2,1-2H3/b14-10+
InChIKeyLPZWTRMLEHIIAJ-GXDHUFHOSA-N
XLogP2.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylideneamino)pentanoate?
The IUPAC name of methyl 2-(benzylideneamino)pentanoate (CID 14118494) is methyl 2-(benzylideneamino)pentanoate.
What is the SMILES notation for methyl 2-(benzylideneamino)pentanoate?
The canonical SMILES for methyl 2-(benzylideneamino)pentanoate is CCCC(/N=C/c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(benzylideneamino)pentanoate?
The InChIKey is LPZWTRMLEHIIAJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-7-12(13(15)16-2)14-10-11-8-5-4-6-9-11/h4-6,8-10,12H,3,7H2,1-2H3/b14-10+.
What are the key properties of methyl 2-(benzylideneamino)pentanoate?
methyl 2-(benzylideneamino)pentanoate has a molecular weight of 219.28 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylideneamino)pentanoate is sourced from PubChem (CID 14118494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).