(2,4-diaminophenyl) decanoate

C16H26N2O2 — CID 142660533

IUPAC(2,4-diaminophenyl) decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(N)cc1N
InChIInChI=1S/C16H26N2O2/c1-2-3-4-5-6-7-8-9-16(19)20-15-11-10-13(17)12-14(15)18/h10-12H,2-9,17-18H2,1H3
InChIKeyHRYKYFFIEUMRJC-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.90
Rot. Bonds9

About (2,4-diaminophenyl) decanoate

(2,4-diaminophenyl) decanoate (PubChem CID 142660533) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (2,4-diaminophenyl) decanoate.

Molecular Properties

Compound Name(2,4-diaminophenyl) decanoate
PubChem CID142660533
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name(2,4-diaminophenyl) decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(N)cc1N
InChIInChI=1S/C16H26N2O2/c1-2-3-4-5-6-7-8-9-16(19)20-15-11-10-13(17)12-14(15)18/h10-12H,2-9,17-18H2,1H3
InChIKeyHRYKYFFIEUMRJC-UHFFFAOYSA-N
XLogP3.90
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.90
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'}

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Related Compounds

(2,4-diaminophenyl) octanoate
CID 142660534
(2,4-diaminophenyl) hexadecanoate
CID 67045818
(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
[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
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563

Frequently Asked Questions

What is the IUPAC name of (2,4-diaminophenyl) decanoate?
The IUPAC name of (2,4-diaminophenyl) decanoate (CID 142660533) is (2,4-diaminophenyl) decanoate.
What is the SMILES notation for (2,4-diaminophenyl) decanoate?
The canonical SMILES for (2,4-diaminophenyl) decanoate is CCCCCCCCCC(=O)Oc1ccc(N)cc1N.
What is the InChIKey of (2,4-diaminophenyl) decanoate?
The InChIKey is HRYKYFFIEUMRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-2-3-4-5-6-7-8-9-16(19)20-15-11-10-13(17)12-14(15)18/h10-12H,2-9,17-18H2,1H3.
What are the key properties of (2,4-diaminophenyl) decanoate?
(2,4-diaminophenyl) decanoate has a molecular weight of 278.40 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diaminophenyl) decanoate is sourced from PubChem (CID 142660533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).