aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C14H23N3O7 — CID 175048959

IUPACaniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNCCN.Nc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H7N.C6H8O7.C2H8N2/c7-6-4-2-1-3-5-6;7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2-4/h1-5H,7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-4H2
InChIKeyPDBQCHYUJKMMOP-UHFFFAOYSA-N
MW345.35 g/mol
LogP-1.08
Rot. Bonds6

About aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175048959) has the molecular formula C14H23N3O7 and a molecular weight of 345.35 g/mol. Its IUPAC name is aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Nameaniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID175048959
Molecular FormulaC14H23N3O7
Molecular Weight345.35 g/mol
Exact Mass345.15
IUPAC Nameaniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNCCN.Nc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H7N.C6H8O7.C2H8N2/c7-6-4-2-1-3-5-6;7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2-4/h1-5H,7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-4H2
InChIKeyPDBQCHYUJKMMOP-UHFFFAOYSA-N
XLogP-1.08
TPSA210.19 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.35
LogP ≤ 5-1.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 172800444
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CID 53249398
2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174408593
2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine
CID 174670333
benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 161357104
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine
CID 71369036
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326

Frequently Asked Questions

What is the IUPAC name of aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175048959) is aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is NCCN.Nc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is PDBQCHYUJKMMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C6H8O7.C2H8N2/c7-6-4-2-1-3-5-6;7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2-4/h1-5H,7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-4H2.
What are the key properties of aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 345.35 g/mol, XLogP of -1.08, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175048959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).