2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate

C26H38N2O4 — CID 175761932

IUPAC2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate
SMILESCCCCCCOC(=O)c1ccccc1N.CCCCCCc1cccc(C(=O)O)c1N
InChIInChI=1S/2C13H19NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14;1-2-3-4-5-7-10-8-6-9-11(12(10)14)13(15)16/h5-6,8-9H,2-4,7,10,14H2,1H3;6,8-9H,2-5,7,14H2,1H3,(H,15,16)
InChIKeyXRWRRSBPXZPTBK-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.10
Rot. Bonds12

About 2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate

2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate (PubChem CID 175761932) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate.

Molecular Properties

Compound Name2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate
PubChem CID175761932
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate
SMILESCCCCCCOC(=O)c1ccccc1N.CCCCCCc1cccc(C(=O)O)c1N
InChIInChI=1S/2C13H19NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14;1-2-3-4-5-7-10-8-6-9-11(12(10)14)13(15)16/h5-6,8-9H,2-4,7,10,14H2,1H3;6,8-9H,2-5,7,14H2,1H3,(H,15,16)
InChIKeyXRWRRSBPXZPTBK-UHFFFAOYSA-N
XLogP6.10
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate?
The IUPAC name of 2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate (CID 175761932) is 2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate.
What is the SMILES notation for 2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate?
The canonical SMILES for 2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate is CCCCCCOC(=O)c1ccccc1N.CCCCCCc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate?
The InChIKey is XRWRRSBPXZPTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H19NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14;1-2-3-4-5-7-10-8-6-9-11(12(10)14)13(15)16/h5-6,8-9H,2-4,7,10,14H2,1H3;6,8-9H,2-5,7,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate?
2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate has a molecular weight of 442.60 g/mol, XLogP of 6.10, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate is sourced from PubChem (CID 175761932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).