octyl 5-amino-2-(dimethylamino)benzoate

C17H28N2O2 — CID 63446936

IUPACoctyl 5-amino-2-(dimethylamino)benzoate
SMILESCCCCCCCCOC(=O)c1cc(N)ccc1N(C)C
InChIInChI=1S/C17H28N2O2/c1-4-5-6-7-8-9-12-21-17(20)15-13-14(18)10-11-16(15)19(2)3/h10-11,13H,4-9,12,18H2,1-3H3
InChIKeyOAVZVEOKHGSPBV-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.85
Rot. Bonds9

About octyl 5-amino-2-(dimethylamino)benzoate

octyl 5-amino-2-(dimethylamino)benzoate (PubChem CID 63446936) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is octyl 5-amino-2-(dimethylamino)benzoate.

Molecular Properties

Compound Nameoctyl 5-amino-2-(dimethylamino)benzoate
PubChem CID63446936
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Nameoctyl 5-amino-2-(dimethylamino)benzoate
SMILESCCCCCCCCOC(=O)c1cc(N)ccc1N(C)C
InChIInChI=1S/C17H28N2O2/c1-4-5-6-7-8-9-12-21-17(20)15-13-14(18)10-11-16(15)19(2)3/h10-11,13H,4-9,12,18H2,1-3H3
InChIKeyOAVZVEOKHGSPBV-UHFFFAOYSA-N
XLogP3.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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
2-fluoroethyl 5-amino-2-(dimethylamino)benzoate
CID 80695629
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571
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
2-ethylhexyl 5-amino-2-(dimethylamino)benzoate
CID 63447147
nonyl 4-amino-2-fluorobenzoate
CID 63450769
butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate
CID 91683073
hexyl 2-acetamido-5-aminobenzoate
CID 157010770
benzyl 5-amino-2-(dimethylamino)benzoate
CID 61310016

Frequently Asked Questions

What is the IUPAC name of octyl 5-amino-2-(dimethylamino)benzoate?
The IUPAC name of octyl 5-amino-2-(dimethylamino)benzoate (CID 63446936) is octyl 5-amino-2-(dimethylamino)benzoate.
What is the SMILES notation for octyl 5-amino-2-(dimethylamino)benzoate?
The canonical SMILES for octyl 5-amino-2-(dimethylamino)benzoate is CCCCCCCCOC(=O)c1cc(N)ccc1N(C)C.
What is the InChIKey of octyl 5-amino-2-(dimethylamino)benzoate?
The InChIKey is OAVZVEOKHGSPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-4-5-6-7-8-9-12-21-17(20)15-13-14(18)10-11-16(15)19(2)3/h10-11,13H,4-9,12,18H2,1-3H3.
What are the key properties of octyl 5-amino-2-(dimethylamino)benzoate?
octyl 5-amino-2-(dimethylamino)benzoate has a molecular weight of 292.42 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 5-amino-2-(dimethylamino)benzoate is sourced from PubChem (CID 63446936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).