2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid

C13H18ClNO3 — CID 79269154

IUPAC2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)Cc1cc(Cl)ccc1O
InChIInChI=1S/C13H18ClNO3/c1-13(2,3)15(8-12(17)18)7-9-6-10(14)4-5-11(9)16/h4-6,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyLQIYZXGKTDDKCO-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.73
Rot. Bonds4

About 2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid

2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid (PubChem CID 79269154) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid
PubChem CID79269154
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)Cc1cc(Cl)ccc1O
InChIInChI=1S/C13H18ClNO3/c1-13(2,3)15(8-12(17)18)7-9-6-10(14)4-5-11(9)16/h4-6,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyLQIYZXGKTDDKCO-UHFFFAOYSA-N
XLogP2.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-bromo-2-hydroxyphenyl)methyl-tert-butylamino]acetic acid
CID 107740168
2-[tert-butyl-[(2,3-dichlorophenyl)methyl]amino]acetic acid
CID 79269061
2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid
CID 79427127
4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068329
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921
4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 65051860
3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid
CID 65060942
2-[tert-butyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 79268622
4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid)
CID 46907950
2-[[amino(methyl)amino]methyl]-4-chlorophenol
CID 130033260
2-[[2-aminoethyl(methyl)amino]methyl]-4-chlorophenol
CID 62682725
2-[tert-butyl-[(4-tert-butylphenyl)methyl]amino]acetic acid
CID 79269645

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid (CID 79269154) is 2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid is CC(C)(C)N(CC(=O)O)Cc1cc(Cl)ccc1O.
What is the InChIKey of 2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid?
The InChIKey is LQIYZXGKTDDKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-13(2,3)15(8-12(17)18)7-9-6-10(14)4-5-11(9)16/h4-6,16H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid?
2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid has a molecular weight of 271.74 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 79269154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).