4-(3,3-diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine

C21H47NO5P2 — CID 87357376

IUPAC4-(3,3-diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine
SMILESCCOC(CCPCCC(CN)(CCPCCC(OCC)OCC)OC)OCC
InChIInChI=1S/C21H47NO5P2/c1-6-24-19(25-7-2)10-14-28-16-12-21(18-22,23-5)13-17-29-15-11-20(26-8-3)27-9-4/h19-20,28-29H,6-18,22H2,1-5H3
InChIKeyDHZROVFVORUESF-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.05
Rot. Bonds22

About 4-(3,3-diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine

4-(3,3-diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine (PubChem CID 87357376) has the molecular formula C21H47NO5P2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-(3,3-diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine.

Molecular Properties

Compound Name4-(3,3-diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine
PubChem CID87357376
Molecular FormulaC21H47NO5P2
Molecular Weight455.56 g/mol
Exact Mass455.29
IUPAC Name4-(3,3-diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine
SMILESCCOC(CCPCCC(CN)(CCPCCC(OCC)OCC)OC)OCC
InChIInChI=1S/C21H47NO5P2/c1-6-24-19(25-7-2)10-14-28-16-12-21(18-22,23-5)13-17-29-15-11-20(26-8-3)27-9-4/h19-20,28-29H,6-18,22H2,1-5H3
InChIKeyDHZROVFVORUESF-UHFFFAOYSA-N
XLogP4.05
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine?
The IUPAC name of 4-(3,3-diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine (CID 87357376) is 4-(3,3-diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine.
What is the SMILES notation for 4-(3,3-diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine?
The canonical SMILES for 4-(3,3-diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine is CCOC(CCPCCC(CN)(CCPCCC(OCC)OCC)OC)OCC.
What is the InChIKey of 4-(3,3-diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine?
The InChIKey is DHZROVFVORUESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H47NO5P2/c1-6-24-19(25-7-2)10-14-28-16-12-21(18-22,23-5)13-17-29-15-11-20(26-8-3)27-9-4/h19-20,28-29H,6-18,22H2,1-5H3.
What are the key properties of 4-(3,3-diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine?
4-(3,3-diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine has a molecular weight of 455.56 g/mol, XLogP of 4.05, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine is sourced from PubChem (CID 87357376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).