N-tert-butyl-1,5-bis(dimethoxyphosphoryl)-2,4-diphenylpentan-3-amine

C25H39NO6P2 — CID 102102974

IUPACN-tert-butyl-1,5-bis(dimethoxyphosphoryl)-2,4-diphenylpentan-3-amine
SMILESCOP(=O)(CC(c1ccccc1)C(NC(C)(C)C)C(CP(=O)(OC)OC)c1ccccc1)OC
InChIInChI=1S/C25H39NO6P2/c1-25(2,3)26-24(22(18-33(27,29-4)30-5)20-14-10-8-11-15-20)23(19-34(28,31-6)32-7)21-16-12-9-13-17-21/h8-17,22-24,26H,18-19H2,1-7H3
InChIKeyLTLHCDGWGLGYIT-UHFFFAOYSA-N
MW511.54 g/mol
LogP6.28
Rot. Bonds13

About N-tert-butyl-1,5-bis(dimethoxyphosphoryl)-2,4-diphenylpentan-3-amine

N-tert-butyl-1,5-bis(dimethoxyphosphoryl)-2,4-diphenylpentan-3-amine (PubChem CID 102102974) has the molecular formula C25H39NO6P2 and a molecular weight of 511.54 g/mol. Its IUPAC name is N-tert-butyl-1,5-bis(dimethoxyphosphoryl)-2,4-diphenylpentan-3-amine.

Molecular Properties

Compound NameN-tert-butyl-1,5-bis(dimethoxyphosphoryl)-2,4-diphenylpentan-3-amine
PubChem CID102102974
Molecular FormulaC25H39NO6P2
Molecular Weight511.54 g/mol
Exact Mass511.23
IUPAC NameN-tert-butyl-1,5-bis(dimethoxyphosphoryl)-2,4-diphenylpentan-3-amine
SMILESCOP(=O)(CC(c1ccccc1)C(NC(C)(C)C)C(CP(=O)(OC)OC)c1ccccc1)OC
InChIInChI=1S/C25H39NO6P2/c1-25(2,3)26-24(22(18-33(27,29-4)30-5)20-14-10-8-11-15-20)23(19-34(28,31-6)32-7)21-16-12-9-13-17-21/h8-17,22-24,26H,18-19H2,1-7H3
InChIKeyLTLHCDGWGLGYIT-UHFFFAOYSA-N
XLogP6.28
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-dimethoxyphosphoryl-2-(dimethoxyphosphorylmethyl)propyl]benzene
CID 14030878
(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
CID 10992203
methyl 2-[2-(tert-butylamino)ethylamino]-2-phenylacetate
CID 107445566
(1,6-dimethoxy-4-phenylhexan-3-yl)benzene
CID 12709498
methyl (2S)-2-dimethoxyphosphoryl-2-phenylacetate
CID 129384892
2-(tert-butylamino)-2-phenylacetaldehyde
CID 178029688
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
[(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate
CID 57380249
(2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine
CID 50924024
2-[(1R)-2-dimethoxyphosphoryl-1-hydroxyethyl]phenol
CID 102595355
N-dimethoxyphosphoryl-2-phenylpropan-1-amine
CID 118201062
(tert-butylamino)-phenylmethanol;ethane
CID 143300021

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1,5-bis(dimethoxyphosphoryl)-2,4-diphenylpentan-3-amine?
The IUPAC name of N-tert-butyl-1,5-bis(dimethoxyphosphoryl)-2,4-diphenylpentan-3-amine (CID 102102974) is N-tert-butyl-1,5-bis(dimethoxyphosphoryl)-2,4-diphenylpentan-3-amine.
What is the SMILES notation for N-tert-butyl-1,5-bis(dimethoxyphosphoryl)-2,4-diphenylpentan-3-amine?
The canonical SMILES for N-tert-butyl-1,5-bis(dimethoxyphosphoryl)-2,4-diphenylpentan-3-amine is COP(=O)(CC(c1ccccc1)C(NC(C)(C)C)C(CP(=O)(OC)OC)c1ccccc1)OC.
What is the InChIKey of N-tert-butyl-1,5-bis(dimethoxyphosphoryl)-2,4-diphenylpentan-3-amine?
The InChIKey is LTLHCDGWGLGYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO6P2/c1-25(2,3)26-24(22(18-33(27,29-4)30-5)20-14-10-8-11-15-20)23(19-34(28,31-6)32-7)21-16-12-9-13-17-21/h8-17,22-24,26H,18-19H2,1-7H3.
What are the key properties of N-tert-butyl-1,5-bis(dimethoxyphosphoryl)-2,4-diphenylpentan-3-amine?
N-tert-butyl-1,5-bis(dimethoxyphosphoryl)-2,4-diphenylpentan-3-amine has a molecular weight of 511.54 g/mol, XLogP of 6.28, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1,5-bis(dimethoxyphosphoryl)-2,4-diphenylpentan-3-amine is sourced from PubChem (CID 102102974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).