dodecyl 2-aminobenzoate

C19H31NO2 — CID 5095316

IUPACdodecyl 2-aminobenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1N
InChIInChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-9-10-13-16-22-19(21)17-14-11-12-15-18(17)20/h11-12,14-15H,2-10,13,16,20H2,1H3
InChIKeyDFLRTTRPSHIDGC-UHFFFAOYSA-N
MW305.46 g/mol
LogP5.35
Rot. Bonds12

About dodecyl 2-aminobenzoate

dodecyl 2-aminobenzoate (PubChem CID 5095316) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is dodecyl 2-aminobenzoate.

Molecular Properties

Compound Namedodecyl 2-aminobenzoate
PubChem CID5095316
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Namedodecyl 2-aminobenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1N
InChIInChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-9-10-13-16-22-19(21)17-14-11-12-15-18(17)20/h11-12,14-15H,2-10,13,16,20H2,1H3
InChIKeyDFLRTTRPSHIDGC-UHFFFAOYSA-N
XLogP5.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 55.35
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

[10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate
CID 11468402
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-aminobenzoate?
The IUPAC name of dodecyl 2-aminobenzoate (CID 5095316) is dodecyl 2-aminobenzoate.
What is the SMILES notation for dodecyl 2-aminobenzoate?
The canonical SMILES for dodecyl 2-aminobenzoate is CCCCCCCCCCCCOC(=O)c1ccccc1N.
What is the InChIKey of dodecyl 2-aminobenzoate?
The InChIKey is DFLRTTRPSHIDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-9-10-13-16-22-19(21)17-14-11-12-15-18(17)20/h11-12,14-15H,2-10,13,16,20H2,1H3.
What are the key properties of dodecyl 2-aminobenzoate?
dodecyl 2-aminobenzoate has a molecular weight of 305.46 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-aminobenzoate is sourced from PubChem (CID 5095316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).