2-(anilinomethyl)heptanedioic acid

C14H19NO4 — CID 69471312

IUPAC2-(anilinomethyl)heptanedioic acid
SMILESO=C(O)CCCCC(CNc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO4/c16-13(17)9-5-4-6-11(14(18)19)10-15-12-7-2-1-3-8-12/h1-3,7-8,11,15H,4-6,9-10H2,(H,16,17)(H,18,19)
InChIKeyGUVBRAGBDFJPCO-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.44
Rot. Bonds9

About 2-(anilinomethyl)heptanedioic acid

2-(anilinomethyl)heptanedioic acid (PubChem CID 69471312) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(anilinomethyl)heptanedioic acid.

Molecular Properties

Compound Name2-(anilinomethyl)heptanedioic acid
PubChem CID69471312
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-(anilinomethyl)heptanedioic acid
SMILESO=C(O)CCCCC(CNc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO4/c16-13(17)9-5-4-6-11(14(18)19)10-15-12-7-2-1-3-8-12/h1-3,7-8,11,15H,4-6,9-10H2,(H,16,17)(H,18,19)
InChIKeyGUVBRAGBDFJPCO-UHFFFAOYSA-N
XLogP2.44
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-anilinopentanoic acid
CID 28972030
henicosane-1,11,21-tricarboxylic acid
CID 12632759
(1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium
CID 69294668
2-phenyloctadecanedioic acid
CID 23016344
4-(anilinomethyl)heptan-3-one
CID 101071391
heptadecane-1,2,17-tricarboxylic acid
CID 174547232
heptane-1,2,7-tricarboxylic acid
CID 86256210
11-anilino-11-oxoundecanoic acid
CID 150341840
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
3-(4-anilinoanilino)propanoic acid
CID 54336200
2-ethylhexadecanedioic acid
CID 88785674

Frequently Asked Questions

What is the IUPAC name of 2-(anilinomethyl)heptanedioic acid?
The IUPAC name of 2-(anilinomethyl)heptanedioic acid (CID 69471312) is 2-(anilinomethyl)heptanedioic acid.
What is the SMILES notation for 2-(anilinomethyl)heptanedioic acid?
The canonical SMILES for 2-(anilinomethyl)heptanedioic acid is O=C(O)CCCCC(CNc1ccccc1)C(=O)O.
What is the InChIKey of 2-(anilinomethyl)heptanedioic acid?
The InChIKey is GUVBRAGBDFJPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c16-13(17)9-5-4-6-11(14(18)19)10-15-12-7-2-1-3-8-12/h1-3,7-8,11,15H,4-6,9-10H2,(H,16,17)(H,18,19).
What are the key properties of 2-(anilinomethyl)heptanedioic acid?
2-(anilinomethyl)heptanedioic acid has a molecular weight of 265.31 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinomethyl)heptanedioic acid is sourced from PubChem (CID 69471312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).