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

C16H16ClNO3 — CID 65051860

IUPAC4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)Cc1cc(Cl)ccc1O
InChIInChI=1S/C16H16ClNO3/c1-18(10-13-8-14(17)6-7-15(13)19)9-11-2-4-12(5-3-11)16(20)21/h2-8,19H,9-10H2,1H3,(H,20,21)
InChIKeyBRCJGHPJXXFIJB-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.38
Rot. Bonds5

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

4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid (PubChem CID 65051860) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid
PubChem CID65051860
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)Cc1cc(Cl)ccc1O
InChIInChI=1S/C16H16ClNO3/c1-18(10-13-8-14(17)6-7-15(13)19)9-11-2-4-12(5-3-11)16(20)21/h2-8,19H,9-10H2,1H3,(H,20,21)
InChIKeyBRCJGHPJXXFIJB-UHFFFAOYSA-N
XLogP3.38
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.38
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

4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 114866855
4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid
CID 65056262
4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid
CID 61481680
4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068329
2-[[2-aminoethyl(methyl)amino]methyl]-4-chlorophenol
CID 62682725
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
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 81441486
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 114485374
4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid
CID 116927200
2-[[amino(methyl)amino]methyl]-4-chlorophenol
CID 130033260

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid (CID 65051860) is 4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)Cc1cc(Cl)ccc1O.
What is the InChIKey of 4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid?
The InChIKey is BRCJGHPJXXFIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-18(10-13-8-14(17)6-7-15(13)19)9-11-2-4-12(5-3-11)16(20)21/h2-8,19H,9-10H2,1H3,(H,20,21).
What are the key properties of 4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid?
4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid has a molecular weight of 305.76 g/mol, XLogP of 3.38, 5 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]methyl]benzoic acid is sourced from PubChem (CID 65051860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).