4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid

C14H21NO3 — CID 115122612

IUPAC4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid
SMILESCc1ccc(N(C)CC(O)CCC(=O)O)cc1C
InChIInChI=1S/C14H21NO3/c1-10-4-5-12(8-11(10)2)15(3)9-13(16)6-7-14(17)18/h4-5,8,13,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyOFYBJAVQYYMOBB-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.97
Rot. Bonds6

About 4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid

4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid (PubChem CID 115122612) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid.

Molecular Properties

Compound Name4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid
PubChem CID115122612
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid
SMILESCc1ccc(N(C)CC(O)CCC(=O)O)cc1C
InChIInChI=1S/C14H21NO3/c1-10-4-5-12(8-11(10)2)15(3)9-13(16)6-7-14(17)18/h4-5,8,13,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyOFYBJAVQYYMOBB-UHFFFAOYSA-N
XLogP1.97
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid
CID 115122614
5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid
CID 115122727
5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid
CID 115122644
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid
CID 113400011
4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid
CID 115122741
4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid
CID 115122927
4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid
CID 115219795
4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid
CID 115122929
N-(bromomethyl)-N,3,4-trimethylaniline
CID 115261662
2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid
CID 115249788
4-amino-1-(3,4-dimethoxy-N-methylanilino)butan-2-ol
CID 117039074
4-amino-1-(3,4-difluoro-N-methylanilino)butan-2-ol
CID 117039096

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid?
The IUPAC name of 4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid (CID 115122612) is 4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid.
What is the SMILES notation for 4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid?
The canonical SMILES for 4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid is Cc1ccc(N(C)CC(O)CCC(=O)O)cc1C.
What is the InChIKey of 4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid?
The InChIKey is OFYBJAVQYYMOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-4-5-12(8-11(10)2)15(3)9-13(16)6-7-14(17)18/h4-5,8,13,16H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid?
4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid is sourced from PubChem (CID 115122612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).