3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid

C16H33NO3 — CID 82328417

IUPAC3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid
SMILESCCCCCCN(CCCOC(C)C)CC(C)C(=O)O
InChIInChI=1S/C16H33NO3/c1-5-6-7-8-10-17(13-15(4)16(18)19)11-9-12-20-14(2)3/h14-15H,5-13H2,1-4H3,(H,18,19)
InChIKeyXGJKJOOPSMGEFZ-UHFFFAOYSA-N
MW287.44 g/mol
LogP3.40
Rot. Bonds13

About 3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid

3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid (PubChem CID 82328417) has the molecular formula C16H33NO3 and a molecular weight of 287.44 g/mol. Its IUPAC name is 3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid
PubChem CID82328417
Molecular FormulaC16H33NO3
Molecular Weight287.44 g/mol
Exact Mass287.25
IUPAC Name3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid
SMILESCCCCCCN(CCCOC(C)C)CC(C)C(=O)O
InChIInChI=1S/C16H33NO3/c1-5-6-7-8-10-17(13-15(4)16(18)19)11-9-12-20-14(2)3/h14-15H,5-13H2,1-4H3,(H,18,19)
InChIKeyXGJKJOOPSMGEFZ-UHFFFAOYSA-N
XLogP3.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 53.40
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-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
3-[3-(dimethylamino)propyl-(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid
CID 82330438
3-[hexyl(3-propan-2-yloxypropyl)amino]propanoic acid
CID 82328377
3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82328233
3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid
CID 82328302
3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid
CID 82328136
3-[3-propan-2-yloxypropyl(propyl)amino]propanoic acid
CID 82328087
3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid
CID 104648447
3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid
CID 82326382
3-[bis(2-methoxyethyl)amino]-2-methylpropanoic acid
CID 61418249
2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine
CID 173165058
3-[carboxymethyl(3-methoxypropyl)amino]-2-methylpropanoic acid
CID 82327474

Frequently Asked Questions

What is the IUPAC name of 3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid (CID 82328417) is 3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid is CCCCCCN(CCCOC(C)C)CC(C)C(=O)O.
What is the InChIKey of 3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid?
The InChIKey is XGJKJOOPSMGEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO3/c1-5-6-7-8-10-17(13-15(4)16(18)19)11-9-12-20-14(2)3/h14-15H,5-13H2,1-4H3,(H,18,19).
What are the key properties of 3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid?
3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid has a molecular weight of 287.44 g/mol, XLogP of 3.40, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82328417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).