3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid

C16H26N2O2 — CID 82318329

IUPAC3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
SMILESCCCCCCN(CC(C)C(=O)O)c1ncccc1C
InChIInChI=1S/C16H26N2O2/c1-4-5-6-7-11-18(12-14(3)16(19)20)15-13(2)9-8-10-17-15/h8-10,14H,4-7,11-12H2,1-3H3,(H,19,20)
InChIKeyWDVHHZFMTBUHDT-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.50
Rot. Bonds9

About 3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid

3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid (PubChem CID 82318329) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
PubChem CID82318329
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
SMILESCCCCCCN(CC(C)C(=O)O)c1ncccc1C
InChIInChI=1S/C16H26N2O2/c1-4-5-6-7-11-18(12-14(3)16(19)20)15-13(2)9-8-10-17-15/h8-10,14H,4-7,11-12H2,1-3H3,(H,19,20)
InChIKeyWDVHHZFMTBUHDT-UHFFFAOYSA-N
XLogP3.50
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82318925
3-[2-(dimethylamino)ethyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82319922
3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid
CID 82319077
3-[(3-methyl-2-pyridinyl)-pentylamino]propanoic acid
CID 82318176
3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid
CID 82318190
3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid
CID 82318042
3-(4-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318188
3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid
CID 82318030
3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318197
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
3-[3-ethoxypropyl-(3-methylpyridine-2-carbonyl)amino]-2-methylpropanoic acid
CID 120520296
3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid
CID 82318061

Frequently Asked Questions

What is the IUPAC name of 3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid (CID 82318329) is 3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid is CCCCCCN(CC(C)C(=O)O)c1ncccc1C.
What is the InChIKey of 3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid?
The InChIKey is WDVHHZFMTBUHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-5-6-7-11-18(12-14(3)16(19)20)15-13(2)9-8-10-17-15/h8-10,14H,4-7,11-12H2,1-3H3,(H,19,20).
What are the key properties of 3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid?
3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid has a molecular weight of 278.40 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82318329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).