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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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).