3,3-dimethoxyisoindol-1-amine;dodecanoic acid

C22H36N2O4 — CID 70199738

IUPAC3,3-dimethoxyisoindol-1-amine;dodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.COC1(OC)N=C(N)c2ccccc21
InChIInChI=1S/C12H24O2.C10H12N2O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-13-10(14-2)8-6-4-3-5-7(8)9(11)12-10/h2-11H2,1H3,(H,13,14);3-6H,1-2H3,(H2,11,12)
InChIKeyPYBHLPMMAYPYAK-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.80
Rot. Bonds12

About 3,3-dimethoxyisoindol-1-amine;dodecanoic acid

3,3-dimethoxyisoindol-1-amine;dodecanoic acid (PubChem CID 70199738) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is 3,3-dimethoxyisoindol-1-amine;dodecanoic acid.

Molecular Properties

Compound Name3,3-dimethoxyisoindol-1-amine;dodecanoic acid
PubChem CID70199738
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Name3,3-dimethoxyisoindol-1-amine;dodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.COC1(OC)N=C(N)c2ccccc21
InChIInChI=1S/C12H24O2.C10H12N2O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-13-10(14-2)8-6-4-3-5-7(8)9(11)12-10/h2-11H2,1H3,(H,13,14);3-6H,1-2H3,(H2,11,12)
InChIKeyPYBHLPMMAYPYAK-UHFFFAOYSA-N
XLogP4.80
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-3-propoxyisoindol-1-amine
CID 21470784
heptanoic acid;2-phenylaniline
CID 174910764
2-benzofuran-1,3-dione;octadecanoic acid
CID 88717434
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
phenoxybenzene;tetradecanoic acid
CID 175422794
2-fluoroacetic acid;iodobenzene;octadecanoic acid
CID 159130356
bis(nonanoic acid);pyrimidin-2-amine
CID 139195998
methoxymethane;octanoic acid
CID 87217062
hexadecanoic acid;λ2-stannane
CID 173014096
heptanoic acid;λ2-stannane
CID 173301030
CID 87085916
CID 87085916

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxyisoindol-1-amine;dodecanoic acid?
The IUPAC name of 3,3-dimethoxyisoindol-1-amine;dodecanoic acid (CID 70199738) is 3,3-dimethoxyisoindol-1-amine;dodecanoic acid.
What is the SMILES notation for 3,3-dimethoxyisoindol-1-amine;dodecanoic acid?
The canonical SMILES for 3,3-dimethoxyisoindol-1-amine;dodecanoic acid is CCCCCCCCCCCC(=O)O.COC1(OC)N=C(N)c2ccccc21.
What is the InChIKey of 3,3-dimethoxyisoindol-1-amine;dodecanoic acid?
The InChIKey is PYBHLPMMAYPYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C10H12N2O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-13-10(14-2)8-6-4-3-5-7(8)9(11)12-10/h2-11H2,1H3,(H,13,14);3-6H,1-2H3,(H2,11,12).
What are the key properties of 3,3-dimethoxyisoindol-1-amine;dodecanoic acid?
3,3-dimethoxyisoindol-1-amine;dodecanoic acid has a molecular weight of 392.54 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxyisoindol-1-amine;dodecanoic acid is sourced from PubChem (CID 70199738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).