2-chloro-4-[(2,5-dihydroxyphenyl)methylamino]-3-propan-2-ylbenzoic acid

C17H18ClNO4 — CID 66692967

IUPAC2-chloro-4-[(2,5-dihydroxyphenyl)methylamino]-3-propan-2-ylbenzoic acid
SMILESCC(C)c1c(NCc2cc(O)ccc2O)ccc(C(=O)O)c1Cl
InChIInChI=1S/C17H18ClNO4/c1-9(2)15-13(5-4-12(16(15)18)17(22)23)19-8-10-7-11(20)3-6-14(10)21/h3-7,9,19-21H,8H2,1-2H3,(H,22,23)
InChIKeyJMTLYCYMMYSMMY-UHFFFAOYSA-N
MW335.79 g/mol
LogP4.18
Rot. Bonds5

About 2-chloro-4-[(2,5-dihydroxyphenyl)methylamino]-3-propan-2-ylbenzoic acid

2-chloro-4-[(2,5-dihydroxyphenyl)methylamino]-3-propan-2-ylbenzoic acid (PubChem CID 66692967) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-chloro-4-[(2,5-dihydroxyphenyl)methylamino]-3-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(2,5-dihydroxyphenyl)methylamino]-3-propan-2-ylbenzoic acid
PubChem CID66692967
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name2-chloro-4-[(2,5-dihydroxyphenyl)methylamino]-3-propan-2-ylbenzoic acid
SMILESCC(C)c1c(NCc2cc(O)ccc2O)ccc(C(=O)O)c1Cl
InChIInChI=1S/C17H18ClNO4/c1-9(2)15-13(5-4-12(16(15)18)17(22)23)19-8-10-7-11(20)3-6-14(10)21/h3-7,9,19-21H,8H2,1-2H3,(H,22,23)
InChIKeyJMTLYCYMMYSMMY-UHFFFAOYSA-N
XLogP4.18
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[(2,5-dihydroxyphenyl)methylamino]-3-propan-2-ylbenzoic 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

1,4-bis[(2,5-dihydroxyphenyl)methylamino]anthracene-9,10-dione
CID 154095434
4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736136
4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid
CID 148723621
3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid
CID 107737786
2-(2,5-dihydroxyphenyl)-N-(propan-2-ylcarbamothioyl)acetamide
CID 89128222
3,4,5-trihydroxy-2-propan-2-ylbenzoic acid
CID 23221421
5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxy-N-methoxybenzamide
CID 10447743
2,5-dihydroxybenzoic acid;methanol
CID 174970806
5-hydroxy-2-(4-methylpentanoylamino)benzoic acid
CID 61406249
2,4-dihydroxybenzoic acid
CID 1491
2-(2,5-dihydroxyphenyl)-N-[4-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide
CID 154128556
2-[(4-chloro-2-hydroxybenzoyl)amino]-5-hydroxybenzoic acid
CID 61405727

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,5-dihydroxyphenyl)methylamino]-3-propan-2-ylbenzoic acid?
The IUPAC name of 2-chloro-4-[(2,5-dihydroxyphenyl)methylamino]-3-propan-2-ylbenzoic acid (CID 66692967) is 2-chloro-4-[(2,5-dihydroxyphenyl)methylamino]-3-propan-2-ylbenzoic acid.
What is the SMILES notation for 2-chloro-4-[(2,5-dihydroxyphenyl)methylamino]-3-propan-2-ylbenzoic acid?
The canonical SMILES for 2-chloro-4-[(2,5-dihydroxyphenyl)methylamino]-3-propan-2-ylbenzoic acid is CC(C)c1c(NCc2cc(O)ccc2O)ccc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-4-[(2,5-dihydroxyphenyl)methylamino]-3-propan-2-ylbenzoic acid?
The InChIKey is JMTLYCYMMYSMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-9(2)15-13(5-4-12(16(15)18)17(22)23)19-8-10-7-11(20)3-6-14(10)21/h3-7,9,19-21H,8H2,1-2H3,(H,22,23).
What are the key properties of 2-chloro-4-[(2,5-dihydroxyphenyl)methylamino]-3-propan-2-ylbenzoic acid?
2-chloro-4-[(2,5-dihydroxyphenyl)methylamino]-3-propan-2-ylbenzoic acid has a molecular weight of 335.79 g/mol, XLogP of 4.18, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,5-dihydroxyphenyl)methylamino]-3-propan-2-ylbenzoic acid is sourced from PubChem (CID 66692967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).