4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid

C12H16ClNO3 — CID 65068329

IUPAC4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cc(Cl)ccc1O
InChIInChI=1S/C12H16ClNO3/c1-14(6-2-3-12(16)17)8-9-7-10(13)4-5-11(9)15/h4-5,7,15H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyPDWSULDLLCTZQA-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.34
Rot. Bonds6

About 4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid

4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid (PubChem CID 65068329) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid
PubChem CID65068329
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cc(Cl)ccc1O
InChIInChI=1S/C12H16ClNO3/c1-14(6-2-3-12(16)17)8-9-7-10(13)4-5-11(9)15/h4-5,7,15H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyPDWSULDLLCTZQA-UHFFFAOYSA-N
XLogP2.34
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.34
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-[[2-aminoethyl(methyl)amino]methyl]-4-chlorophenol
CID 62682725
4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid
CID 106835028
4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid)
CID 46907950
4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenol
CID 46840087
3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959
4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 65051860
4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid
CID 117045167
4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid
CID 115218768
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid
CID 114078387
2-[[amino(methyl)amino]methyl]-4-chlorophenol
CID 130033260
4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid
CID 114454951
2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid
CID 79269154

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid (CID 65068329) is 4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid is CN(CCCC(=O)O)Cc1cc(Cl)ccc1O.
What is the InChIKey of 4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid?
The InChIKey is PDWSULDLLCTZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-14(6-2-3-12(16)17)8-9-7-10(13)4-5-11(9)15/h4-5,7,15H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of 4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid?
4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 65068329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).