1-[bis(2-methylpropyl)alumanyloxy]-N,N-dibutylbutan-1-amine

C20H44AlNO — CID 139905082

IUPAC1-[bis(2-methylpropyl)alumanyloxy]-N,N-dibutylbutan-1-amine
SMILESCCCCN(CCCC)C(CCC)O[Al](CC(C)C)CC(C)C
InChIInChI=1S/C12H26NO.2C4H9.Al/c1-4-7-10-13(11-8-5-2)12(14)9-6-3;2*1-4(2)3;/h12H,4-11H2,1-3H3;2*4H,1H2,2-3H3;/q-1;;;+1
InChIKeyNSJHDSTUDVZWTC-UHFFFAOYSA-N
MW341.56 g/mol
LogP6.33
Rot. Bonds15

About 1-[bis(2-methylpropyl)alumanyloxy]-N,N-dibutylbutan-1-amine

1-[bis(2-methylpropyl)alumanyloxy]-N,N-dibutylbutan-1-amine (PubChem CID 139905082) has the molecular formula C20H44AlNO and a molecular weight of 341.56 g/mol. Its IUPAC name is 1-[bis(2-methylpropyl)alumanyloxy]-N,N-dibutylbutan-1-amine.

Molecular Properties

Compound Name1-[bis(2-methylpropyl)alumanyloxy]-N,N-dibutylbutan-1-amine
PubChem CID139905082
Molecular FormulaC20H44AlNO
Molecular Weight341.56 g/mol
Exact Mass341.32
IUPAC Name1-[bis(2-methylpropyl)alumanyloxy]-N,N-dibutylbutan-1-amine
SMILESCCCCN(CCCC)C(CCC)O[Al](CC(C)C)CC(C)C
InChIInChI=1S/C12H26NO.2C4H9.Al/c1-4-7-10-13(11-8-5-2)12(14)9-6-3;2*1-4(2)3;/h12H,4-11H2,1-3H3;2*4H,1H2,2-3H3;/q-1;;;+1
InChIKeyNSJHDSTUDVZWTC-UHFFFAOYSA-N
XLogP6.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.56
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-methylpropyl)alumanyloxy]-N,N-dibutylbutan-1-amine?
The IUPAC name of 1-[bis(2-methylpropyl)alumanyloxy]-N,N-dibutylbutan-1-amine (CID 139905082) is 1-[bis(2-methylpropyl)alumanyloxy]-N,N-dibutylbutan-1-amine.
What is the SMILES notation for 1-[bis(2-methylpropyl)alumanyloxy]-N,N-dibutylbutan-1-amine?
The canonical SMILES for 1-[bis(2-methylpropyl)alumanyloxy]-N,N-dibutylbutan-1-amine is CCCCN(CCCC)C(CCC)O[Al](CC(C)C)CC(C)C.
What is the InChIKey of 1-[bis(2-methylpropyl)alumanyloxy]-N,N-dibutylbutan-1-amine?
The InChIKey is NSJHDSTUDVZWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO.2C4H9.Al/c1-4-7-10-13(11-8-5-2)12(14)9-6-3;2*1-4(2)3;/h12H,4-11H2,1-3H3;2*4H,1H2,2-3H3;/q-1;;;+1.
What are the key properties of 1-[bis(2-methylpropyl)alumanyloxy]-N,N-dibutylbutan-1-amine?
1-[bis(2-methylpropyl)alumanyloxy]-N,N-dibutylbutan-1-amine has a molecular weight of 341.56 g/mol, XLogP of 6.33, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-methylpropyl)alumanyloxy]-N,N-dibutylbutan-1-amine is sourced from PubChem (CID 139905082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).