2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid

C14H21NO3 — CID 19814547

IUPAC2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid
SMILESCCCCc1ccc(O)c(CN(C)CC(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-3-4-5-11-6-7-13(16)12(8-11)9-15(2)10-14(17)18/h6-8,16H,3-5,9-10H2,1-2H3,(H,17,18)
InChIKeySTOXPOLQGMAEJX-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.25
Rot. Bonds7

About 2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid

2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid (PubChem CID 19814547) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid
PubChem CID19814547
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid
SMILESCCCCc1ccc(O)c(CN(C)CC(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-3-4-5-11-6-7-13(16)12(8-11)9-15(2)10-14(17)18/h6-8,16H,3-5,9-10H2,1-2H3,(H,17,18)
InChIKeySTOXPOLQGMAEJX-UHFFFAOYSA-N
XLogP2.25
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate
CID 23697112
4-nonyl-2-pentylphenol
CID 86162849
1-[(5-butyl-2-hydroxyphenyl)methyl-(1,1-dihydroxyethyl)amino]ethane-1,1-diol
CID 101326347
2-ethyl-4-heptylphenol
CID 58289223
2-butyl-4-[(3-butyl-4-hydroxyphenyl)methyl]phenol
CID 121386327
4-[(dimethylamino)methyl]-2-octylphenol
CID 70503511
2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid
CID 67635649
N-[(5-butyl-2-chlorophenyl)methyl]-N-methylpropanamide
CID 171836451
2-butyl-4-(2-trimethylsilylethyl)phenol
CID 150413765
2-[(4-hydroxyphenyl)methyl-methylamino]acetic acid
CID 65056465
2-(4-butyl-2-methylphenyl)acetic acid
CID 154171970
4-butyl-2-hydroxybenzoic acid
CID 14895249

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid (CID 19814547) is 2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid is CCCCc1ccc(O)c(CN(C)CC(=O)O)c1.
What is the InChIKey of 2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid?
The InChIKey is STOXPOLQGMAEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-4-5-11-6-7-13(16)12(8-11)9-15(2)10-14(17)18/h6-8,16H,3-5,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid?
2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid has a molecular weight of 251.33 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid is sourced from PubChem (CID 19814547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).