(2,4-diaminophenyl) octanoate

C14H22N2O2 — CID 142660534

IUPAC(2,4-diaminophenyl) octanoate
SMILESCCCCCCCC(=O)Oc1ccc(N)cc1N
InChIInChI=1S/C14H22N2O2/c1-2-3-4-5-6-7-14(17)18-13-9-8-11(15)10-12(13)16/h8-10H,2-7,15-16H2,1H3
InChIKeyFBVLNDHURCSRRT-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.12
Rot. Bonds7

About (2,4-diaminophenyl) octanoate

(2,4-diaminophenyl) octanoate (PubChem CID 142660534) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2,4-diaminophenyl) octanoate.

Molecular Properties

Compound Name(2,4-diaminophenyl) octanoate
PubChem CID142660534
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(2,4-diaminophenyl) octanoate
SMILESCCCCCCCC(=O)Oc1ccc(N)cc1N
InChIInChI=1S/C14H22N2O2/c1-2-3-4-5-6-7-14(17)18-13-9-8-11(15)10-12(13)16/h8-10H,2-7,15-16H2,1H3
InChIKeyFBVLNDHURCSRRT-UHFFFAOYSA-N
XLogP3.12
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.12
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) decanoate
CID 142660533
(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-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670

Frequently Asked Questions

What is the IUPAC name of (2,4-diaminophenyl) octanoate?
The IUPAC name of (2,4-diaminophenyl) octanoate (CID 142660534) is (2,4-diaminophenyl) octanoate.
What is the SMILES notation for (2,4-diaminophenyl) octanoate?
The canonical SMILES for (2,4-diaminophenyl) octanoate is CCCCCCCC(=O)Oc1ccc(N)cc1N.
What is the InChIKey of (2,4-diaminophenyl) octanoate?
The InChIKey is FBVLNDHURCSRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-2-3-4-5-6-7-14(17)18-13-9-8-11(15)10-12(13)16/h8-10H,2-7,15-16H2,1H3.
What are the key properties of (2,4-diaminophenyl) octanoate?
(2,4-diaminophenyl) octanoate has a molecular weight of 250.34 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diaminophenyl) octanoate is sourced from PubChem (CID 142660534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).