3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine

C15H29N3O3 — CID 90865749

IUPAC3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine
SMILES[H]/N=C/CCOCC(CC)(COCC/C=N/[H])COCC/C=N/[H]
InChIInChI=1S/C15H29N3O3/c1-2-15(12-19-9-3-6-16,13-20-10-4-7-17)14-21-11-5-8-18/h6-8,16-18H,2-5,9-14H2,1H3/b16-6+,17-7+,18-8+
InChIKeyARHGBLCUOAZAIN-IEVBBQPQSA-N
MW299.41 g/mol
LogP2.55
Rot. Bonds16

About 3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine

3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine (PubChem CID 90865749) has the molecular formula C15H29N3O3 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine.

Molecular Properties

Compound Name3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine
PubChem CID90865749
Molecular FormulaC15H29N3O3
Molecular Weight299.41 g/mol
Exact Mass299.22
IUPAC Name3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine
SMILES[H]/N=C/CCOCC(CC)(COCC/C=N/[H])COCC/C=N/[H]
InChIInChI=1S/C15H29N3O3/c1-2-15(12-19-9-3-6-16,13-20-10-4-7-17)14-21-11-5-8-18/h6-8,16-18H,2-5,9-14H2,1H3/b16-6+,17-7+,18-8+
InChIKeyARHGBLCUOAZAIN-IEVBBQPQSA-N
XLogP2.55
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine?
The IUPAC name of 3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine (CID 90865749) is 3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine.
What is the SMILES notation for 3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine?
The canonical SMILES for 3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine is [H]/N=C/CCOCC(CC)(COCC/C=N/[H])COCC/C=N/[H].
What is the InChIKey of 3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine?
The InChIKey is ARHGBLCUOAZAIN-IEVBBQPQSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-2-15(12-19-9-3-6-16,13-20-10-4-7-17)14-21-11-5-8-18/h6-8,16-18H,2-5,9-14H2,1H3/b16-6+,17-7+,18-8+.
What are the key properties of 3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine?
3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine has a molecular weight of 299.41 g/mol, XLogP of 2.55, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine is sourced from PubChem (CID 90865749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).