2-(benzylideneamino)-4-methylpentanoic acid

C13H17NO2 — CID 12060382

IUPAC2-(benzylideneamino)-4-methylpentanoic acid
SMILESCC(C)CC(/N=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-10(2)8-12(13(15)16)14-9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,15,16)/b14-9+
InChIKeyGMAVQMQUBVCNET-NTEUORMPSA-N
MW219.28 g/mol
LogP2.60
Rot. Bonds5

About 2-(benzylideneamino)-4-methylpentanoic acid

2-(benzylideneamino)-4-methylpentanoic acid (PubChem CID 12060382) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(benzylideneamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(benzylideneamino)-4-methylpentanoic acid
PubChem CID12060382
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(benzylideneamino)-4-methylpentanoic acid
SMILESCC(C)CC(/N=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-10(2)8-12(13(15)16)14-9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,15,16)/b14-9+
InChIKeyGMAVQMQUBVCNET-NTEUORMPSA-N
XLogP2.60
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(benzylideneamino)-4-methylpentanoic acid?
The IUPAC name of 2-(benzylideneamino)-4-methylpentanoic acid (CID 12060382) is 2-(benzylideneamino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(benzylideneamino)-4-methylpentanoic acid?
The canonical SMILES for 2-(benzylideneamino)-4-methylpentanoic acid is CC(C)CC(/N=C/c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzylideneamino)-4-methylpentanoic acid?
The InChIKey is GMAVQMQUBVCNET-NTEUORMPSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(2)8-12(13(15)16)14-9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,15,16)/b14-9+.
What are the key properties of 2-(benzylideneamino)-4-methylpentanoic acid?
2-(benzylideneamino)-4-methylpentanoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylideneamino)-4-methylpentanoic acid is sourced from PubChem (CID 12060382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).