4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione

C26H47N3O4 — CID 165099348

IUPAC4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione
SMILESCC(C)CCCN.CC(C)OCCCN.CC(C)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H17NO3.C6H15NO.C6H15N/c1-10(2)18-9-5-8-15-13(16)11-6-3-4-7-12(11)14(15)17;1-6(2)8-5-3-4-7;1-6(2)4-3-5-7/h3-4,6-7,10H,5,8-9H2,1-2H3;6H,3-5,7H2,1-2H3;6H,3-5,7H2,1-2H3
InChIKeyYBEHRBVMWGYOFK-UHFFFAOYSA-N
MW465.68 g/mol
LogP4.24
Rot. Bonds12

About 4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione

4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione (PubChem CID 165099348) has the molecular formula C26H47N3O4 and a molecular weight of 465.68 g/mol. Its IUPAC name is 4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione
PubChem CID165099348
Molecular FormulaC26H47N3O4
Molecular Weight465.68 g/mol
Exact Mass465.36
IUPAC Name4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione
SMILESCC(C)CCCN.CC(C)OCCCN.CC(C)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H17NO3.C6H15NO.C6H15N/c1-10(2)18-9-5-8-15-13(16)11-6-3-4-7-12(11)14(15)17;1-6(2)8-5-3-4-7;1-6(2)4-3-5-7/h3-4,6-7,10H,5,8-9H2,1-2H3;6H,3-5,7H2,1-2H3;6H,3-5,7H2,1-2H3
InChIKeyYBEHRBVMWGYOFK-UHFFFAOYSA-N
XLogP4.24
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.68
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione?
The IUPAC name of 4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione (CID 165099348) is 4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione.
What is the SMILES notation for 4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione?
The canonical SMILES for 4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione is CC(C)CCCN.CC(C)OCCCN.CC(C)OCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione?
The InChIKey is YBEHRBVMWGYOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3.C6H15NO.C6H15N/c1-10(2)18-9-5-8-15-13(16)11-6-3-4-7-12(11)14(15)17;1-6(2)8-5-3-4-7;1-6(2)4-3-5-7/h3-4,6-7,10H,5,8-9H2,1-2H3;6H,3-5,7H2,1-2H3;6H,3-5,7H2,1-2H3.
What are the key properties of 4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione?
4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione has a molecular weight of 465.68 g/mol, XLogP of 4.24, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione is sourced from PubChem (CID 165099348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).