(2-methylanilino) hexanoate

C13H19NO2 — CID 174905248

IUPAC(2-methylanilino) hexanoate
SMILESCCCCCC(=O)ONc1ccccc1C
InChIInChI=1S/C13H19NO2/c1-3-4-5-10-13(15)16-14-12-9-7-6-8-11(12)2/h6-9,14H,3-5,10H2,1-2H3
InChIKeyZCEDUHFTZWESGI-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.45
Rot. Bonds6

About (2-methylanilino) hexanoate

(2-methylanilino) hexanoate (PubChem CID 174905248) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (2-methylanilino) hexanoate.

Molecular Properties

Compound Name(2-methylanilino) hexanoate
PubChem CID174905248
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(2-methylanilino) hexanoate
SMILESCCCCCC(=O)ONc1ccccc1C
InChIInChI=1S/C13H19NO2/c1-3-4-5-10-13(15)16-14-12-9-7-6-8-11(12)2/h6-9,14H,3-5,10H2,1-2H3
InChIKeyZCEDUHFTZWESGI-UHFFFAOYSA-N
XLogP3.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-methylanilino) hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(2-methylphenyl)heptanehydrazide
CID 11955771
N-(2-methylphenyl)-3-oxododecanamide
CID 25129600
(4-hydroxyanilino) octadecanoate
CID 174614786
(2-hydroxy-3-methylphenyl) hexanoate
CID 101290723
(pyridin-3-ylamino) decanoate
CID 150161934
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
N-(2-methylphenyl)-3-(pentylamino)propanamide
CID 109032228
cobalt;octanoic acid;1,2-xylene
CID 175075701
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(naphthalen-1-ylamino) propanoate
CID 174368377
1-(2-methylphenyl)-3-octoxyurea
CID 18807522

Frequently Asked Questions

What is the IUPAC name of (2-methylanilino) hexanoate?
The IUPAC name of (2-methylanilino) hexanoate (CID 174905248) is (2-methylanilino) hexanoate.
What is the SMILES notation for (2-methylanilino) hexanoate?
The canonical SMILES for (2-methylanilino) hexanoate is CCCCCC(=O)ONc1ccccc1C.
What is the InChIKey of (2-methylanilino) hexanoate?
The InChIKey is ZCEDUHFTZWESGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-4-5-10-13(15)16-14-12-9-7-6-8-11(12)2/h6-9,14H,3-5,10H2,1-2H3.
What are the key properties of (2-methylanilino) hexanoate?
(2-methylanilino) hexanoate has a molecular weight of 221.30 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylanilino) hexanoate is sourced from PubChem (CID 174905248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).