4-[3-aminopropoxy(ethoxy)alumanyl]oxy-4,4-diethoxybutan-1-amine

C13H31AlN2O5 — CID 175292925

IUPAC4-[3-aminopropoxy(ethoxy)alumanyl]oxy-4,4-diethoxybutan-1-amine
SMILESCCO[Al](OCCCN)OC(CCCN)(OCC)OCC
InChIInChI=1S/C8H18NO3.C3H8NO.C2H5O.Al/c1-3-11-8(10,12-4-2)6-5-7-9;4-2-1-3-5;1-2-3;/h3-7,9H2,1-2H3;1-4H2;2H2,1H3;/q3*-1;+3
InChIKeyDGRPSRIOGIHVKP-UHFFFAOYSA-N
MW322.38 g/mol
LogP0.86
Rot. Bonds15

About 4-[3-aminopropoxy(ethoxy)alumanyl]oxy-4,4-diethoxybutan-1-amine

4-[3-aminopropoxy(ethoxy)alumanyl]oxy-4,4-diethoxybutan-1-amine (PubChem CID 175292925) has the molecular formula C13H31AlN2O5 and a molecular weight of 322.38 g/mol. Its IUPAC name is 4-[3-aminopropoxy(ethoxy)alumanyl]oxy-4,4-diethoxybutan-1-amine.

Molecular Properties

Compound Name4-[3-aminopropoxy(ethoxy)alumanyl]oxy-4,4-diethoxybutan-1-amine
PubChem CID175292925
Molecular FormulaC13H31AlN2O5
Molecular Weight322.38 g/mol
Exact Mass322.20
IUPAC Name4-[3-aminopropoxy(ethoxy)alumanyl]oxy-4,4-diethoxybutan-1-amine
SMILESCCO[Al](OCCCN)OC(CCCN)(OCC)OCC
InChIInChI=1S/C8H18NO3.C3H8NO.C2H5O.Al/c1-3-11-8(10,12-4-2)6-5-7-9;4-2-1-3-5;1-2-3;/h3-7,9H2,1-2H3;1-4H2;2H2,1H3;/q3*-1;+3
InChIKeyDGRPSRIOGIHVKP-UHFFFAOYSA-N
XLogP0.86
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

CID 156790678
CID 156790678
ruthenium;1,1,1-triethoxydecane
CID 157324278
1-amino-10,10,10-triethoxydecane-3-thiol
CID 151796359
4,4,4-triethoxybutoxymethanol
CID 175773565
4,4,4-triethoxybutan-1-ol;zirconium
CID 151616246
sodium triethoxyalumane
CID 57452515
3-[(3S)-2,2,3-trimethylhexan-3-yl]oxypropan-1-amine
CID 138567145
4-[3-(3-aminopropoxy)-3-methylpentoxy]-4-methylhexan-1-amine
CID 143332737
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine
CID 88566862
CID 152606157
CID 152606157
3-(4-ethoxybutoxy)propan-1-amine
CID 87914179
8,8,8-triethoxyoctan-3-amine
CID 162686266

Frequently Asked Questions

What is the IUPAC name of 4-[3-aminopropoxy(ethoxy)alumanyl]oxy-4,4-diethoxybutan-1-amine?
The IUPAC name of 4-[3-aminopropoxy(ethoxy)alumanyl]oxy-4,4-diethoxybutan-1-amine (CID 175292925) is 4-[3-aminopropoxy(ethoxy)alumanyl]oxy-4,4-diethoxybutan-1-amine.
What is the SMILES notation for 4-[3-aminopropoxy(ethoxy)alumanyl]oxy-4,4-diethoxybutan-1-amine?
The canonical SMILES for 4-[3-aminopropoxy(ethoxy)alumanyl]oxy-4,4-diethoxybutan-1-amine is CCO[Al](OCCCN)OC(CCCN)(OCC)OCC.
What is the InChIKey of 4-[3-aminopropoxy(ethoxy)alumanyl]oxy-4,4-diethoxybutan-1-amine?
The InChIKey is DGRPSRIOGIHVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO3.C3H8NO.C2H5O.Al/c1-3-11-8(10,12-4-2)6-5-7-9;4-2-1-3-5;1-2-3;/h3-7,9H2,1-2H3;1-4H2;2H2,1H3;/q3*-1;+3.
What are the key properties of 4-[3-aminopropoxy(ethoxy)alumanyl]oxy-4,4-diethoxybutan-1-amine?
4-[3-aminopropoxy(ethoxy)alumanyl]oxy-4,4-diethoxybutan-1-amine has a molecular weight of 322.38 g/mol, XLogP of 0.86, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-aminopropoxy(ethoxy)alumanyl]oxy-4,4-diethoxybutan-1-amine is sourced from PubChem (CID 175292925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).