4,4-bis(diethoxyphosphoryl)-N,N-diethyl-2-phenylmethoxybutan-1-amine

C23H43NO7P2 — CID 10839334

IUPAC4,4-bis(diethoxyphosphoryl)-N,N-diethyl-2-phenylmethoxybutan-1-amine
SMILESCCOP(=O)(OCC)C(CC(CN(CC)CC)OCc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C23H43NO7P2/c1-7-24(8-2)19-22(27-20-21-16-14-13-15-17-21)18-23(32(25,28-9-3)29-10-4)33(26,30-11-5)31-12-6/h13-17,22-23H,7-12,18-20H2,1-6H3
InChIKeyUDGPCAGOWABNER-UHFFFAOYSA-N
MW507.55 g/mol
LogP6.16
Rot. Bonds19

About 4,4-bis(diethoxyphosphoryl)-N,N-diethyl-2-phenylmethoxybutan-1-amine

4,4-bis(diethoxyphosphoryl)-N,N-diethyl-2-phenylmethoxybutan-1-amine (PubChem CID 10839334) has the molecular formula C23H43NO7P2 and a molecular weight of 507.55 g/mol. Its IUPAC name is 4,4-bis(diethoxyphosphoryl)-N,N-diethyl-2-phenylmethoxybutan-1-amine.

Molecular Properties

Compound Name4,4-bis(diethoxyphosphoryl)-N,N-diethyl-2-phenylmethoxybutan-1-amine
PubChem CID10839334
Molecular FormulaC23H43NO7P2
Molecular Weight507.55 g/mol
Exact Mass507.25
IUPAC Name4,4-bis(diethoxyphosphoryl)-N,N-diethyl-2-phenylmethoxybutan-1-amine
SMILESCCOP(=O)(OCC)C(CC(CN(CC)CC)OCc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C23H43NO7P2/c1-7-24(8-2)19-22(27-20-21-16-14-13-15-17-21)18-23(32(25,28-9-3)29-10-4)33(26,30-11-5)31-12-6/h13-17,22-23H,7-12,18-20H2,1-6H3
InChIKeyUDGPCAGOWABNER-UHFFFAOYSA-N
XLogP6.16
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1R,2R)-2-diethoxyphosphoryl-1-phenyl-2-phenylmethoxyethanol
CID 102333800
4,4-bis(diethoxyphosphoryl)butylbenzene
CID 10150860
(1S)-1-diethoxyphosphoryl-3-phenylmethoxypropan-1-ol
CID 134942131
ethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 11132476
diethyl 3-phenylmethoxypentanedioate
CID 73212048
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
2-[tert-butyl(phenyl)phosphoryl]-3-diethoxyphosphoryl-N,N-diethylpropan-1-amine
CID 15506156
benzyl dihydrogen phosphate;ethoxyethane
CID 67119526
[phenylmethoxy(2,2,4,4-tetramethylpentan-3-yl)phosphoryl]oxymethylbenzene
CID 173485287
benzyl ethyl methyl phosphate
CID 152677778
(1-ethoxy-4-methylpentan-2-yl)oxymethylbenzene
CID 155015010
1-diethoxyphosphoryl-N-phenylmethoxymethanamine
CID 11832560

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(diethoxyphosphoryl)-N,N-diethyl-2-phenylmethoxybutan-1-amine?
The IUPAC name of 4,4-bis(diethoxyphosphoryl)-N,N-diethyl-2-phenylmethoxybutan-1-amine (CID 10839334) is 4,4-bis(diethoxyphosphoryl)-N,N-diethyl-2-phenylmethoxybutan-1-amine.
What is the SMILES notation for 4,4-bis(diethoxyphosphoryl)-N,N-diethyl-2-phenylmethoxybutan-1-amine?
The canonical SMILES for 4,4-bis(diethoxyphosphoryl)-N,N-diethyl-2-phenylmethoxybutan-1-amine is CCOP(=O)(OCC)C(CC(CN(CC)CC)OCc1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of 4,4-bis(diethoxyphosphoryl)-N,N-diethyl-2-phenylmethoxybutan-1-amine?
The InChIKey is UDGPCAGOWABNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO7P2/c1-7-24(8-2)19-22(27-20-21-16-14-13-15-17-21)18-23(32(25,28-9-3)29-10-4)33(26,30-11-5)31-12-6/h13-17,22-23H,7-12,18-20H2,1-6H3.
What are the key properties of 4,4-bis(diethoxyphosphoryl)-N,N-diethyl-2-phenylmethoxybutan-1-amine?
4,4-bis(diethoxyphosphoryl)-N,N-diethyl-2-phenylmethoxybutan-1-amine has a molecular weight of 507.55 g/mol, XLogP of 6.16, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(diethoxyphosphoryl)-N,N-diethyl-2-phenylmethoxybutan-1-amine is sourced from PubChem (CID 10839334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).