4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-ethoxybutan-1-amine

C26H57NO5P2 — CID 87357203

IUPAC4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-ethoxybutan-1-amine
SMILESCCCOC(CCPCCC(CN)(CCPCCC(OCCC)OCCC)OCC)OCCC
InChIInChI=1S/C26H57NO5P2/c1-6-15-28-24(29-16-7-2)11-19-33-21-13-26(23-27,32-10-5)14-22-34-20-12-25(30-17-8-3)31-18-9-4/h24-25,33-34H,6-23,27H2,1-5H3
InChIKeyKZAVYELSWPVRRF-UHFFFAOYSA-N
MW525.69 g/mol
LogP6.00
Rot. Bonds27

About 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-ethoxybutan-1-amine

4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-ethoxybutan-1-amine (PubChem CID 87357203) has the molecular formula C26H57NO5P2 and a molecular weight of 525.69 g/mol. Its IUPAC name is 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-ethoxybutan-1-amine.

Molecular Properties

Compound Name4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-ethoxybutan-1-amine
PubChem CID87357203
Molecular FormulaC26H57NO5P2
Molecular Weight525.69 g/mol
Exact Mass525.37
IUPAC Name4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-ethoxybutan-1-amine
SMILESCCCOC(CCPCCC(CN)(CCPCCC(OCCC)OCCC)OCC)OCCC
InChIInChI=1S/C26H57NO5P2/c1-6-15-28-24(29-16-7-2)11-19-33-21-13-26(23-27,32-10-5)14-22-34-20-12-25(30-17-8-3)31-18-9-4/h24-25,33-34H,6-23,27H2,1-5H3
InChIKeyKZAVYELSWPVRRF-UHFFFAOYSA-N
XLogP6.00
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 56.00
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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Related Compounds

4-(3,3-Diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine
CID 87357376
4-(3,3-Dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine
CID 56974933
4-(2,2-Diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]butan-1-amine
CID 57278243
5-(2,2-Diethoxyethylphosphanyl)-3-[2-(2,2-diethoxyethylphosphanyl)ethyl]pentan-1-amine
CID 57290809
2-[1,5-Bis(2,2-diethoxyethylphosphanyl)pentan-3-yloxy]ethanamine
CID 57321941
4-(2,2-Diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine
CID 87357049
5-[2,2-Di(propan-2-yloxy)ethylphosphanyl]-3-[2-[2,2-di(propan-2-yloxy)ethylphosphanyl]ethyl]-3-propoxypentan-1-amine
CID 87357326
5-(2,2-Dipropoxyethylphosphanyl)-3-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-3-ethoxypentan-1-amine
CID 87357372
4-(3,3-Dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine
CID 87357385
5-[2,2-Di(propan-2-yloxy)ethylphosphanyl]-3-[2-[2,2-di(propan-2-yloxy)ethylphosphanyl]ethyl]-3-ethoxypentan-1-amine
CID 87357387
5-(2,2-Dimethoxyethylphosphanyl)-3-[2-(2,2-dimethoxyethylphosphanyl)ethyl]-3-propan-2-yloxypentan-1-amine
CID 87357444
4-(2,2-Dimethoxyethylphosphanyl)-2-[2-(2,2-dimethoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine
CID 87357459

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-ethoxybutan-1-amine?
The IUPAC name of 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-ethoxybutan-1-amine (CID 87357203) is 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-ethoxybutan-1-amine.
What is the SMILES notation for 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-ethoxybutan-1-amine?
The canonical SMILES for 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-ethoxybutan-1-amine is CCCOC(CCPCCC(CN)(CCPCCC(OCCC)OCCC)OCC)OCCC.
What is the InChIKey of 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-ethoxybutan-1-amine?
The InChIKey is KZAVYELSWPVRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H57NO5P2/c1-6-15-28-24(29-16-7-2)11-19-33-21-13-26(23-27,32-10-5)14-22-34-20-12-25(30-17-8-3)31-18-9-4/h24-25,33-34H,6-23,27H2,1-5H3.
What are the key properties of 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-ethoxybutan-1-amine?
4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-ethoxybutan-1-amine has a molecular weight of 525.69 g/mol, XLogP of 6.00, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-ethoxybutan-1-amine is sourced from PubChem (CID 87357203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).