N-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine

C48H52NOP — CID 141404813

IUPACN-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine
SMILESCCN(CC)P(=O)(C(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)C(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C48H52NOP/c1-3-49(4-2)51(50,47(35-41-23-11-5-12-24-41,36-42-25-13-6-14-26-42)37-43-27-15-7-16-28-43)48(38-44-29-17-8-18-30-44,39-45-31-19-9-20-32-45)40-46-33-21-10-22-34-46/h5-34H,3-4,35-40H2,1-2H3
InChIKeyADIKMQYGKHXKII-UHFFFAOYSA-N
MW689.92 g/mol
LogP11.54
Rot. Bonds17

About N-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine

N-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine (PubChem CID 141404813) has the molecular formula C48H52NOP and a molecular weight of 689.92 g/mol. Its IUPAC name is N-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine.

Molecular Properties

Compound NameN-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine
PubChem CID141404813
Molecular FormulaC48H52NOP
Molecular Weight689.92 g/mol
Exact Mass689.38
IUPAC NameN-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine
SMILESCCN(CC)P(=O)(C(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)C(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C48H52NOP/c1-3-49(4-2)51(50,47(35-41-23-11-5-12-24-41,36-42-25-13-6-14-26-42)37-43-27-15-7-16-28-43)48(38-44-29-17-8-18-30-44,39-45-31-19-9-20-32-45)40-46-33-21-10-22-34-46/h5-34H,3-4,35-40H2,1-2H3
InChIKeyADIKMQYGKHXKII-UHFFFAOYSA-N
XLogP11.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.92
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid
CID 68613348
N-benzyl-N-diethoxyphosphorylethanamine
CID 13268716
3-benzyl-3-decyltridecan-2-one
CID 21201320
(2-fluoro-2-methylpropyl)benzene
CID 14343442
N-[anilino(diethylamino)phosphoryl]aniline
CID 17186015
(2,2-dichloro-2-diethoxyphosphorylethyl)benzene
CID 11141450
1,1-bis(diethoxyphosphoryl)-2-phenylethanol
CID 10340585
(2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid
CID 91206478
2,2-difluorobutylbenzene
CID 12695736
(2-benzyl-2,3,3-trimethyl-4-phenylbutyl)benzene
CID 140921791
(2-ethyl-2-methylbutyl)benzene
CID 123641908
2,2-dibenzyltetradecanoic acid
CID 174897332

Frequently Asked Questions

What is the IUPAC name of N-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine?
The IUPAC name of N-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine (CID 141404813) is N-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine.
What is the SMILES notation for N-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine?
The canonical SMILES for N-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine is CCN(CC)P(=O)(C(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)C(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine?
The InChIKey is ADIKMQYGKHXKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52NOP/c1-3-49(4-2)51(50,47(35-41-23-11-5-12-24-41,36-42-25-13-6-14-26-42)37-43-27-15-7-16-28-43)48(38-44-29-17-8-18-30-44,39-45-31-19-9-20-32-45)40-46-33-21-10-22-34-46/h5-34H,3-4,35-40H2,1-2H3.
What are the key properties of N-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine?
N-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine has a molecular weight of 689.92 g/mol, XLogP of 11.54, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine is sourced from PubChem (CID 141404813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).