2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid

C14H19NO2 — CID 170496278

IUPAC2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid
SMILESCNCCC=Cc1cc(C)c(C(=O)O)c(C)c1
InChIInChI=1S/C14H19NO2/c1-10-8-12(6-4-5-7-15-3)9-11(2)13(10)14(16)17/h4,6,8-9,15H,5,7H2,1-3H3,(H,16,17)
InChIKeyXKEYKFLJPAKRKD-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.62
Rot. Bonds5

About 2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid

2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid (PubChem CID 170496278) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid
PubChem CID170496278
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid
SMILESCNCCC=Cc1cc(C)c(C(=O)O)c(C)c1
InChIInChI=1S/C14H19NO2/c1-10-8-12(6-4-5-7-15-3)9-11(2)13(10)14(16)17/h4,6,8-9,15H,5,7H2,1-3H3,(H,16,17)
InChIKeyXKEYKFLJPAKRKD-UHFFFAOYSA-N
XLogP2.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid
CID 170800220
2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol
CID 170495653
4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid
CID 170495337
5-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
CID 170495822
6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid
CID 170496678
2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid
CID 170496138
4-(3-fluoro-5-methylphenyl)-N-methylbut-3-en-1-amine
CID 79705493
4-(4-methoxy-3-methylphenyl)-N-methylbut-3-en-1-amine
CID 170495663
5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
CID 170496168
2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496067
4-[(Z)-4-(methylamino)but-1-enyl]phenol
CID 117268085
ethyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496854

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid?
The IUPAC name of 2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid (CID 170496278) is 2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid.
What is the SMILES notation for 2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid?
The canonical SMILES for 2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid is CNCCC=Cc1cc(C)c(C(=O)O)c(C)c1.
What is the InChIKey of 2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid?
The InChIKey is XKEYKFLJPAKRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-8-12(6-4-5-7-15-3)9-11(2)13(10)14(16)17/h4,6,8-9,15H,5,7H2,1-3H3,(H,16,17).
What are the key properties of 2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid?
2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid is sourced from PubChem (CID 170496278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).