4-(3,3-diethoxypropylphosphanyl)-N-[2-(3,3-diethoxypropylphosphanyl)ethyl]-N-propoxybutan-2-amine

C23H51NO5P2 — CID 87357469

IUPAC4-(3,3-diethoxypropylphosphanyl)-N-[2-(3,3-diethoxypropylphosphanyl)ethyl]-N-propoxybutan-2-amine
SMILESCCCON(CCPCCC(OCC)OCC)C(C)CCPCCC(OCC)OCC
InChIInChI=1S/C23H51NO5P2/c1-7-16-29-24(15-20-31-19-14-23(27-10-4)28-11-5)21(6)12-17-30-18-13-22(25-8-2)26-9-3/h21-23,30-31H,7-20H2,1-6H3
InChIKeyNGOZOYGBIRMJTD-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.34
Rot. Bonds24

About 4-(3,3-diethoxypropylphosphanyl)-N-[2-(3,3-diethoxypropylphosphanyl)ethyl]-N-propoxybutan-2-amine

4-(3,3-diethoxypropylphosphanyl)-N-[2-(3,3-diethoxypropylphosphanyl)ethyl]-N-propoxybutan-2-amine (PubChem CID 87357469) has the molecular formula C23H51NO5P2 and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-(3,3-diethoxypropylphosphanyl)-N-[2-(3,3-diethoxypropylphosphanyl)ethyl]-N-propoxybutan-2-amine.

Molecular Properties

Compound Name4-(3,3-diethoxypropylphosphanyl)-N-[2-(3,3-diethoxypropylphosphanyl)ethyl]-N-propoxybutan-2-amine
PubChem CID87357469
Molecular FormulaC23H51NO5P2
Molecular Weight483.61 g/mol
Exact Mass483.32
IUPAC Name4-(3,3-diethoxypropylphosphanyl)-N-[2-(3,3-diethoxypropylphosphanyl)ethyl]-N-propoxybutan-2-amine
SMILESCCCON(CCPCCC(OCC)OCC)C(C)CCPCCC(OCC)OCC
InChIInChI=1S/C23H51NO5P2/c1-7-16-29-24(15-20-31-19-14-23(27-10-4)28-11-5)21(6)12-17-30-18-13-22(25-8-2)26-9-3/h21-23,30-31H,7-20H2,1-6H3
InChIKeyNGOZOYGBIRMJTD-UHFFFAOYSA-N
XLogP5.34
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.34
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N,N-bis[2-[3,3-di(propan-2-yloxy)propylphosphanyl]ethyl]-2-propan-2-yloxyethanamine
CID 87358847
2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine
CID 87513692
4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine
CID 123414810
N-(3,3-diethoxypropyl)-N-ethyl-2-methylpropan-1-amine
CID 63627903
3,3-diethoxy-N-(2-ethoxyethyl)-N-ethylpropan-1-amine
CID 63698274
N-(2,2-diethoxyethyl)-N,3-dimethylbutan-1-amine
CID 63619021
N-(3,3-diethoxypropyl)-N,2-diethylbutan-1-amine
CID 55247243
N-(2,2-diethoxyethyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63618860
N,N-bis[2-(1,1-dipropoxyethylphosphanyl)ethyl]-1-ethoxyethanamine
CID 87357464
N,N-bis[2-[2,2-di(propan-2-yloxy)ethylphosphanyl]ethyl]-2-ethoxyethanamine
CID 87358172
5,5-diethoxy-2-methylpent-1-ene
CID 131855560
1-(1-ethoxypropoxy)-3-methylbutane
CID 53422435

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-diethoxypropylphosphanyl)-N-[2-(3,3-diethoxypropylphosphanyl)ethyl]-N-propoxybutan-2-amine?
The IUPAC name of 4-(3,3-diethoxypropylphosphanyl)-N-[2-(3,3-diethoxypropylphosphanyl)ethyl]-N-propoxybutan-2-amine (CID 87357469) is 4-(3,3-diethoxypropylphosphanyl)-N-[2-(3,3-diethoxypropylphosphanyl)ethyl]-N-propoxybutan-2-amine.
What is the SMILES notation for 4-(3,3-diethoxypropylphosphanyl)-N-[2-(3,3-diethoxypropylphosphanyl)ethyl]-N-propoxybutan-2-amine?
The canonical SMILES for 4-(3,3-diethoxypropylphosphanyl)-N-[2-(3,3-diethoxypropylphosphanyl)ethyl]-N-propoxybutan-2-amine is CCCON(CCPCCC(OCC)OCC)C(C)CCPCCC(OCC)OCC.
What is the InChIKey of 4-(3,3-diethoxypropylphosphanyl)-N-[2-(3,3-diethoxypropylphosphanyl)ethyl]-N-propoxybutan-2-amine?
The InChIKey is NGOZOYGBIRMJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H51NO5P2/c1-7-16-29-24(15-20-31-19-14-23(27-10-4)28-11-5)21(6)12-17-30-18-13-22(25-8-2)26-9-3/h21-23,30-31H,7-20H2,1-6H3.
What are the key properties of 4-(3,3-diethoxypropylphosphanyl)-N-[2-(3,3-diethoxypropylphosphanyl)ethyl]-N-propoxybutan-2-amine?
4-(3,3-diethoxypropylphosphanyl)-N-[2-(3,3-diethoxypropylphosphanyl)ethyl]-N-propoxybutan-2-amine has a molecular weight of 483.61 g/mol, XLogP of 5.34, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-diethoxypropylphosphanyl)-N-[2-(3,3-diethoxypropylphosphanyl)ethyl]-N-propoxybutan-2-amine is sourced from PubChem (CID 87357469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).