hexyl 2-acetamido-5-aminobenzoate

C15H22N2O3 — CID 157010770

IUPAChexyl 2-acetamido-5-aminobenzoate
SMILESCCCCCCOC(=O)c1cc(N)ccc1NC(C)=O
InChIInChI=1S/C15H22N2O3/c1-3-4-5-6-9-20-15(19)13-10-12(16)7-8-14(13)17-11(2)18/h7-8,10H,3-6,9,16H2,1-2H3,(H,17,18)
InChIKeyIMAMUGNAPCDQCU-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.96
Rot. Bonds7

About hexyl 2-acetamido-5-aminobenzoate

hexyl 2-acetamido-5-aminobenzoate (PubChem CID 157010770) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is hexyl 2-acetamido-5-aminobenzoate.

Molecular Properties

Compound Namehexyl 2-acetamido-5-aminobenzoate
PubChem CID157010770
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namehexyl 2-acetamido-5-aminobenzoate
SMILESCCCCCCOC(=O)c1cc(N)ccc1NC(C)=O
InChIInChI=1S/C15H22N2O3/c1-3-4-5-6-9-20-15(19)13-10-12(16)7-8-14(13)17-11(2)18/h7-8,10H,3-6,9,16H2,1-2H3,(H,17,18)
InChIKeyIMAMUGNAPCDQCU-UHFFFAOYSA-N
XLogP2.96
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
CID 100954905
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
CID 70177918
pentyl 5-amino-2-hydroxybenzoate
CID 61302134
nonyl 5-amino-2-methoxybenzoate
CID 63450276
octyl 5-amino-2-(dimethylamino)benzoate
CID 63446936
nonyl 4-amino-2-fluorobenzoate
CID 63450769
propyl 5-amino-2-(methylamino)benzoate
CID 100637694
octyl N-(2,4-diaminophenyl)carbamate
CID 22315946
propyl 5-amino-2-(ethylamino)benzoate
CID 100637868
propyl 5-amino-2-(propylamino)benzoate
CID 100638070

Frequently Asked Questions

What is the IUPAC name of hexyl 2-acetamido-5-aminobenzoate?
The IUPAC name of hexyl 2-acetamido-5-aminobenzoate (CID 157010770) is hexyl 2-acetamido-5-aminobenzoate.
What is the SMILES notation for hexyl 2-acetamido-5-aminobenzoate?
The canonical SMILES for hexyl 2-acetamido-5-aminobenzoate is CCCCCCOC(=O)c1cc(N)ccc1NC(C)=O.
What is the InChIKey of hexyl 2-acetamido-5-aminobenzoate?
The InChIKey is IMAMUGNAPCDQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-4-5-6-9-20-15(19)13-10-12(16)7-8-14(13)17-11(2)18/h7-8,10H,3-6,9,16H2,1-2H3,(H,17,18).
What are the key properties of hexyl 2-acetamido-5-aminobenzoate?
hexyl 2-acetamido-5-aminobenzoate has a molecular weight of 278.35 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-acetamido-5-aminobenzoate is sourced from PubChem (CID 157010770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).