octan-3-yl 2-aminobenzoate

C15H23NO2 — CID 135329802

IUPACoctan-3-yl 2-aminobenzoate
SMILESCCCCCC(CC)OC(=O)c1ccccc1N
InChIInChI=1S/C15H23NO2/c1-3-5-6-9-12(4-2)18-15(17)13-10-7-8-11-14(13)16/h7-8,10-12H,3-6,9,16H2,1-2H3
InChIKeyTVONJPHKGNPWMS-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.78
Rot. Bonds7

About octan-3-yl 2-aminobenzoate

octan-3-yl 2-aminobenzoate (PubChem CID 135329802) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is octan-3-yl 2-aminobenzoate.

Molecular Properties

Compound Nameoctan-3-yl 2-aminobenzoate
PubChem CID135329802
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameoctan-3-yl 2-aminobenzoate
SMILESCCCCCC(CC)OC(=O)c1ccccc1N
InChIInChI=1S/C15H23NO2/c1-3-5-6-9-12(4-2)18-15(17)13-10-7-8-11-14(13)16/h7-8,10-12H,3-6,9,16H2,1-2H3
InChIKeyTVONJPHKGNPWMS-UHFFFAOYSA-N
XLogP3.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849
1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate
CID 22020303
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
octan-3-yl benzoate
CID 12820016
2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate
CID 91720255
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
pentadecan-6-yl 2-chlorobenzoate
CID 531611
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
[10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate
CID 11468402

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 2-aminobenzoate?
The IUPAC name of octan-3-yl 2-aminobenzoate (CID 135329802) is octan-3-yl 2-aminobenzoate.
What is the SMILES notation for octan-3-yl 2-aminobenzoate?
The canonical SMILES for octan-3-yl 2-aminobenzoate is CCCCCC(CC)OC(=O)c1ccccc1N.
What is the InChIKey of octan-3-yl 2-aminobenzoate?
The InChIKey is TVONJPHKGNPWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-5-6-9-12(4-2)18-15(17)13-10-7-8-11-14(13)16/h7-8,10-12H,3-6,9,16H2,1-2H3.
What are the key properties of octan-3-yl 2-aminobenzoate?
octan-3-yl 2-aminobenzoate has a molecular weight of 249.35 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 2-aminobenzoate is sourced from PubChem (CID 135329802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).