2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid

C19H21NO7 — CID 174408593

IUPAC2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1ccccc1Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H13N.C6H8O7/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-9H,10,14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCWSIUYJXFZBCJC-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.61
Rot. Bonds7

About 2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid

2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 174408593) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID174408593
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Name2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1ccccc1Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H13N.C6H8O7/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-9H,10,14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCWSIUYJXFZBCJC-UHFFFAOYSA-N
XLogP1.61
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-benzylaniline
CID 174872932
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CID 175048959
2-[[4-[(2-aminophenyl)methyl]phenyl]methyl]aniline
CID 142730612
bis(diphenylphosphane);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 172800444
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CID 155051192
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CID 53249398
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CID 161357104
[4-[(2-aminophenyl)methyl]phenyl]urea
CID 139902177
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine
CID 71369036
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CID 90472972

Frequently Asked Questions

What is the IUPAC name of 2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 174408593) is 2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid is Nc1ccccc1Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is CWSIUYJXFZBCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N.C6H8O7/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-9H,10,14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 375.38 g/mol, XLogP of 1.61, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 174408593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).