(2,4-diaminophenyl) hexadecanoate

C22H38N2O2 — CID 67045818

IUPAC(2,4-diaminophenyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc(N)cc1N
InChIInChI=1S/C22H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(25)26-21-17-16-19(23)18-20(21)24/h16-18H,2-15,23-24H2,1H3
InChIKeyYLWSXXIKAMSTIZ-UHFFFAOYSA-N
MW362.56 g/mol
LogP6.24
Rot. Bonds15

About (2,4-diaminophenyl) hexadecanoate

(2,4-diaminophenyl) hexadecanoate (PubChem CID 67045818) has the molecular formula C22H38N2O2 and a molecular weight of 362.56 g/mol. Its IUPAC name is (2,4-diaminophenyl) hexadecanoate.

Molecular Properties

Compound Name(2,4-diaminophenyl) hexadecanoate
PubChem CID67045818
Molecular FormulaC22H38N2O2
Molecular Weight362.56 g/mol
Exact Mass362.29
IUPAC Name(2,4-diaminophenyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc(N)cc1N
InChIInChI=1S/C22H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(25)26-21-17-16-19(23)18-20(21)24/h16-18H,2-15,23-24H2,1H3
InChIKeyYLWSXXIKAMSTIZ-UHFFFAOYSA-N
XLogP6.24
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 56.24
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,4-diaminophenyl) hexadecanoate 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

(2,4-diaminophenyl) decanoate
CID 142660533
(2,4-diaminophenyl) octanoate
CID 142660534
(2,4-diaminophenyl) propanoate
CID 89154714
(4-aminophenyl) hexadecanoate
CID 12781238
(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate
CID 15339454
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670

Frequently Asked Questions

What is the IUPAC name of (2,4-diaminophenyl) hexadecanoate?
The IUPAC name of (2,4-diaminophenyl) hexadecanoate (CID 67045818) is (2,4-diaminophenyl) hexadecanoate.
What is the SMILES notation for (2,4-diaminophenyl) hexadecanoate?
The canonical SMILES for (2,4-diaminophenyl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1ccc(N)cc1N.
What is the InChIKey of (2,4-diaminophenyl) hexadecanoate?
The InChIKey is YLWSXXIKAMSTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(25)26-21-17-16-19(23)18-20(21)24/h16-18H,2-15,23-24H2,1H3.
What are the key properties of (2,4-diaminophenyl) hexadecanoate?
(2,4-diaminophenyl) hexadecanoate has a molecular weight of 362.56 g/mol, XLogP of 6.24, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diaminophenyl) hexadecanoate is sourced from PubChem (CID 67045818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).