3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid

C14H11Cl2NO4 — CID 86294575

IUPAC3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)cc(NCc2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C14H11Cl2NO4/c15-9-1-8(13(19)12(16)4-9)6-17-10-2-7(14(20)21)3-11(18)5-10/h1-5,17-19H,6H2,(H,20,21)
InChIKeyPFQMBJMPTDZKCH-UHFFFAOYSA-N
MW328.15 g/mol
LogP3.71
Rot. Bonds4

About 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid

3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid (PubChem CID 86294575) has the molecular formula C14H11Cl2NO4 and a molecular weight of 328.15 g/mol. Its IUPAC name is 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid
PubChem CID86294575
Molecular FormulaC14H11Cl2NO4
Molecular Weight328.15 g/mol
Exact Mass327.01
IUPAC Name3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)cc(NCc2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C14H11Cl2NO4/c15-9-1-8(13(19)12(16)4-9)6-17-10-2-7(14(20)21)3-11(18)5-10/h1-5,17-19H,6H2,(H,20,21)
InChIKeyPFQMBJMPTDZKCH-UHFFFAOYSA-N
XLogP3.71
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-6-[(pyrimidin-5-ylamino)methyl]phenol
CID 107588088
2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol
CID 107582433
2-(3,5-dichloro-2-hydroxyphenyl)acetic acid
CID 70463293
acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
CID 70616535
2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol
CID 55119072
3,5-dihydroxybenzoic acid
CID 66745884
methyl (E)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate
CID 127051723
2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetamide
CID 16775959
3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid
CID 43321865
tert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate
CID 81462864
3-bromo-5-[(2-chlorophenyl)methylamino]benzoic acid
CID 102822404
2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid
CID 167805745

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid?
The IUPAC name of 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid (CID 86294575) is 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid.
What is the SMILES notation for 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid?
The canonical SMILES for 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid is O=C(O)c1cc(O)cc(NCc2cc(Cl)cc(Cl)c2O)c1.
What is the InChIKey of 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid?
The InChIKey is PFQMBJMPTDZKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO4/c15-9-1-8(13(19)12(16)4-9)6-17-10-2-7(14(20)21)3-11(18)5-10/h1-5,17-19H,6H2,(H,20,21).
What are the key properties of 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid?
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid has a molecular weight of 328.15 g/mol, XLogP of 3.71, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid is sourced from PubChem (CID 86294575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).