3-(1,2-diaminoethyl)phthalic acid

C10H12N2O4 — CID 175050908

IUPAC3-(1,2-diaminoethyl)phthalic acid
SMILESNCC(N)c1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C10H12N2O4/c11-4-7(12)5-2-1-3-6(9(13)14)8(5)10(15)16/h1-3,7H,4,11-12H2,(H,13,14)(H,15,16)
InChIKeyYIJBJHXMUAJGRH-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.04
Rot. Bonds4

About 3-(1,2-diaminoethyl)phthalic acid

3-(1,2-diaminoethyl)phthalic acid (PubChem CID 175050908) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-(1,2-diaminoethyl)phthalic acid.

Molecular Properties

Compound Name3-(1,2-diaminoethyl)phthalic acid
PubChem CID175050908
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name3-(1,2-diaminoethyl)phthalic acid
SMILESNCC(N)c1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C10H12N2O4/c11-4-7(12)5-2-1-3-6(9(13)14)8(5)10(15)16/h1-3,7H,4,11-12H2,(H,13,14)(H,15,16)
InChIKeyYIJBJHXMUAJGRH-UHFFFAOYSA-N
XLogP0.04
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 66516096
2-[(1S)-1,3-diaminopropyl]benzoic acid
CID 171220788
3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid
CID 66514170
3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 130632959
2-(1,2-diaminoethyl)-3-fluorobenzoic acid
CID 55273283
copper bis(2-(1,2-diaminoethyl)benzoate)
CID 23344060
2-[2-[(1R)-1,2-diaminoethyl]phenyl]acetic acid
CID 66516484
4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid
CID 66517521
2-[3-[(1R)-1,2-diaminoethyl]-2-hydroxyphenyl]acetic acid
CID 66516952
3-[(1S)-1,2-diaminoethyl]pyridine-2-carboxylic acid
CID 55274136
2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid
CID 66516475
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-diaminoethyl)phthalic acid?
The IUPAC name of 3-(1,2-diaminoethyl)phthalic acid (CID 175050908) is 3-(1,2-diaminoethyl)phthalic acid.
What is the SMILES notation for 3-(1,2-diaminoethyl)phthalic acid?
The canonical SMILES for 3-(1,2-diaminoethyl)phthalic acid is NCC(N)c1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-(1,2-diaminoethyl)phthalic acid?
The InChIKey is YIJBJHXMUAJGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c11-4-7(12)5-2-1-3-6(9(13)14)8(5)10(15)16/h1-3,7H,4,11-12H2,(H,13,14)(H,15,16).
What are the key properties of 3-(1,2-diaminoethyl)phthalic acid?
3-(1,2-diaminoethyl)phthalic acid has a molecular weight of 224.22 g/mol, XLogP of 0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-diaminoethyl)phthalic acid is sourced from PubChem (CID 175050908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).