2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid

C13H19NO3 — CID 65057446

IUPAC2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1ccccc1O
InChIInChI=1S/C13H19NO3/c1-3-10(2)14(9-13(16)17)8-11-6-4-5-7-12(11)15/h4-7,10,15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyLSSJLGJGIMZPGL-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.08
Rot. Bonds6

About 2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid

2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid (PubChem CID 65057446) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid
PubChem CID65057446
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1ccccc1O
InChIInChI=1S/C13H19NO3/c1-3-10(2)14(9-13(16)17)8-11-6-4-5-7-12(11)15/h4-7,10,15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyLSSJLGJGIMZPGL-UHFFFAOYSA-N
XLogP2.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.08
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

2-[butan-2-yl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 60833584
3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid
CID 65060655
2-[butan-2-yl(thiophen-2-ylmethyl)amino]acetic acid
CID 60833114
2-[[propan-2-yl(propyl)amino]methyl]phenol
CID 79038025
2-[butan-2-yl-[(2-methoxy-5-methylphenyl)methyl]amino]acetic acid
CID 60834543
2-[1-(2-hydroxyphenyl)ethyl-propylamino]acetic acid
CID 65064982
2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 71124772
2-[(2-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 65060241
2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid
CID 115462976
2-[ethyl-[1-(2-hydroxyphenyl)ethyl]amino]acetic acid
CID 65063433
2-[2-[formyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 145270611
2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid
CID 60833890

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid (CID 65057446) is 2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid is CCC(C)N(CC(=O)O)Cc1ccccc1O.
What is the InChIKey of 2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The InChIKey is LSSJLGJGIMZPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-10(2)14(9-13(16)17)8-11-6-4-5-7-12(11)15/h4-7,10,15H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid?
2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid has a molecular weight of 237.30 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 65057446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).