2-(N,2-dimethylanilino)pent-4-enoic acid

C13H17NO2 — CID 70010050

IUPAC2-(N,2-dimethylanilino)pent-4-enoic acid
SMILESC=CCC(C(=O)O)N(C)c1ccccc1C
InChIInChI=1S/C13H17NO2/c1-4-7-12(13(15)16)14(3)11-9-6-5-8-10(11)2/h4-6,8-9,12H,1,7H2,2-3H3,(H,15,16)
InChIKeyBMXRRJBPYYPKIV-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.46
Rot. Bonds5

About 2-(N,2-dimethylanilino)pent-4-enoic acid

2-(N,2-dimethylanilino)pent-4-enoic acid (PubChem CID 70010050) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(N,2-dimethylanilino)pent-4-enoic acid.

Molecular Properties

Compound Name2-(N,2-dimethylanilino)pent-4-enoic acid
PubChem CID70010050
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(N,2-dimethylanilino)pent-4-enoic acid
SMILESC=CCC(C(=O)O)N(C)c1ccccc1C
InChIInChI=1S/C13H17NO2/c1-4-7-12(13(15)16)14(3)11-9-6-5-8-10(11)2/h4-6,8-9,12H,1,7H2,2-3H3,(H,15,16)
InChIKeyBMXRRJBPYYPKIV-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N,2-dimethylanilino)pent-4-enoic acid?
The IUPAC name of 2-(N,2-dimethylanilino)pent-4-enoic acid (CID 70010050) is 2-(N,2-dimethylanilino)pent-4-enoic acid.
What is the SMILES notation for 2-(N,2-dimethylanilino)pent-4-enoic acid?
The canonical SMILES for 2-(N,2-dimethylanilino)pent-4-enoic acid is C=CCC(C(=O)O)N(C)c1ccccc1C.
What is the InChIKey of 2-(N,2-dimethylanilino)pent-4-enoic acid?
The InChIKey is BMXRRJBPYYPKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-7-12(13(15)16)14(3)11-9-6-5-8-10(11)2/h4-6,8-9,12H,1,7H2,2-3H3,(H,15,16).
What are the key properties of 2-(N,2-dimethylanilino)pent-4-enoic acid?
2-(N,2-dimethylanilino)pent-4-enoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,2-dimethylanilino)pent-4-enoic acid is sourced from PubChem (CID 70010050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).