4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid

C19H24N2O4 — CID 18371335

IUPAC4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid
SMILESCOCCN(CCOC)c1ccc(N)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H24N2O4/c1-24-11-9-21(10-12-25-2)16-7-8-18(20)17(13-16)14-3-5-15(6-4-14)19(22)23/h3-8,13H,9-12,20H2,1-2H3,(H,22,23)
InChIKeyNIFHYMHOJIBUQP-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.73
Rot. Bonds9

About 4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid

4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid (PubChem CID 18371335) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid
PubChem CID18371335
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid
SMILESCOCCN(CCOC)c1ccc(N)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H24N2O4/c1-24-11-9-21(10-12-25-2)16-7-8-18(20)17(13-16)14-3-5-15(6-4-14)19(22)23/h3-8,13H,9-12,20H2,1-2H3,(H,22,23)
InChIKeyNIFHYMHOJIBUQP-UHFFFAOYSA-N
XLogP2.73
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid?
The IUPAC name of 4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid (CID 18371335) is 4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid?
The canonical SMILES for 4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid is COCCN(CCOC)c1ccc(N)c(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid?
The InChIKey is NIFHYMHOJIBUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-24-11-9-21(10-12-25-2)16-7-8-18(20)17(13-16)14-3-5-15(6-4-14)19(22)23/h3-8,13H,9-12,20H2,1-2H3,(H,22,23).
What are the key properties of 4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid?
4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid has a molecular weight of 344.41 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid is sourced from PubChem (CID 18371335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).