4-(dioctylamino)phthalic acid

C24H39NO4 — CID 20818058

IUPAC4-(dioctylamino)phthalic acid
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C24H39NO4/c1-3-5-7-9-11-13-17-25(18-14-12-10-8-6-4-2)20-15-16-21(23(26)27)22(19-20)24(28)29/h15-16,19H,3-14,17-18H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyITAXMQFMZXNKEH-UHFFFAOYSA-N
MW405.58 g/mol
LogP6.61
Rot. Bonds17

About 4-(dioctylamino)phthalic acid

4-(dioctylamino)phthalic acid (PubChem CID 20818058) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is 4-(dioctylamino)phthalic acid.

Molecular Properties

Compound Name4-(dioctylamino)phthalic acid
PubChem CID20818058
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Name4-(dioctylamino)phthalic acid
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C24H39NO4/c1-3-5-7-9-11-13-17-25(18-14-12-10-8-6-4-2)20-15-16-21(23(26)27)22(19-20)24(28)29/h15-16,19H,3-14,17-18H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyITAXMQFMZXNKEH-UHFFFAOYSA-N
XLogP6.61
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 113319789
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CID 139785875
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
4-[butyl(ethyl)amino]-2-chlorobenzoic acid
CID 62945912
4-[butyl(ethyl)amino]-2-(trifluoromethyl)benzoic acid
CID 62701815
4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
6-(dibutylamino)naphthalene-1-carboxylic acid
CID 69135598
decane;phthalic acid
CID 158763790
CID 70563593
CID 70563593
4-[butyl(ethyl)amino]-2-nitrobenzoic acid
CID 113419608
4-[nonyl(pentyl)amino]phenol
CID 174874757
4-fluoro-N,N-dioctylaniline
CID 91747748

Frequently Asked Questions

What is the IUPAC name of 4-(dioctylamino)phthalic acid?
The IUPAC name of 4-(dioctylamino)phthalic acid (CID 20818058) is 4-(dioctylamino)phthalic acid.
What is the SMILES notation for 4-(dioctylamino)phthalic acid?
The canonical SMILES for 4-(dioctylamino)phthalic acid is CCCCCCCCN(CCCCCCCC)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-(dioctylamino)phthalic acid?
The InChIKey is ITAXMQFMZXNKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO4/c1-3-5-7-9-11-13-17-25(18-14-12-10-8-6-4-2)20-15-16-21(23(26)27)22(19-20)24(28)29/h15-16,19H,3-14,17-18H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 4-(dioctylamino)phthalic acid?
4-(dioctylamino)phthalic acid has a molecular weight of 405.58 g/mol, XLogP of 6.61, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dioctylamino)phthalic acid is sourced from PubChem (CID 20818058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).