3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid

C16H25NO3 — CID 82318197

IUPAC3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid
SMILESCCCCCN(CC(C)C(=O)O)c1cccc(OC)c1
InChIInChI=1S/C16H25NO3/c1-4-5-6-10-17(12-13(2)16(18)19)14-8-7-9-15(11-14)20-3/h7-9,11,13H,4-6,10,12H2,1-3H3,(H,18,19)
InChIKeyXLOPJHJBBXVGDX-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.41
Rot. Bonds9

About 3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid

3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid (PubChem CID 82318197) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid
PubChem CID82318197
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid
SMILESCCCCCN(CC(C)C(=O)O)c1cccc(OC)c1
InChIInChI=1S/C16H25NO3/c1-4-5-6-10-17(12-13(2)16(18)19)14-8-7-9-15(11-14)20-3/h7-9,11,13H,4-6,10,12H2,1-3H3,(H,18,19)
InChIKeyXLOPJHJBBXVGDX-UHFFFAOYSA-N
XLogP3.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.41
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-(4-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318188
3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid
CID 82319077
N-hexyl-3-methoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 138518668
3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid
CID 82318190
3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid
CID 82318061
3-[[(3-methoxyphenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 55105416
2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid
CID 88817471
3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317923
3-(dihexylamino)benzoic acid
CID 139785875
N-butyl-3-[(3-methoxyphenyl)sulfamoyl]-N,2-dimethylpropanamide
CID 110415867
4-methoxy-2-[pentyl(propan-2-yl)amino]benzoic acid
CID 81305399
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid (CID 82318197) is 3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid is CCCCCN(CC(C)C(=O)O)c1cccc(OC)c1.
What is the InChIKey of 3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid?
The InChIKey is XLOPJHJBBXVGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-5-6-10-17(12-13(2)16(18)19)14-8-7-9-15(11-14)20-3/h7-9,11,13H,4-6,10,12H2,1-3H3,(H,18,19).
What are the key properties of 3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid?
3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid has a molecular weight of 279.38 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82318197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).