3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid

C11H14ClNO3 — CID 114322202

IUPAC3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1c(O)cccc1Cl
InChIInChI=1S/C11H14ClNO3/c1-13(6-5-11(15)16)7-8-9(12)3-2-4-10(8)14/h2-4,14H,5-7H2,1H3,(H,15,16)
InChIKeyKOOSQGJOHDZNRV-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.95
Rot. Bonds5

About 3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid

3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid (PubChem CID 114322202) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid
PubChem CID114322202
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1c(O)cccc1Cl
InChIInChI=1S/C11H14ClNO3/c1-13(6-5-11(15)16)7-8-9(12)3-2-4-10(8)14/h2-4,14H,5-7H2,1H3,(H,15,16)
InChIKeyKOOSQGJOHDZNRV-UHFFFAOYSA-N
XLogP1.95
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic 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-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 82977349
4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid
CID 63747358
3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839248
2-[N-[(2-chloro-6-hydroxyphenyl)methyl]anilino]acetic acid
CID 114322179
N'-[(2,6-dichlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374397
2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 114321058
3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol
CID 82981120
3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55007398
3-(2-chloro-6-methylphenyl)propanoic acid
CID 84733648
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 61415066
N-[(2,6-dichlorophenyl)methyl]-N-methylethanamine
CID 60516634
3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61182598

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid (CID 114322202) is 3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1c(O)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid?
The InChIKey is KOOSQGJOHDZNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-13(6-5-11(15)16)7-8-9(12)3-2-4-10(8)14/h2-4,14H,5-7H2,1H3,(H,15,16).
What are the key properties of 3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid?
3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid has a molecular weight of 243.69 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 114322202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).