N-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine

C23H34NO3P — CID 122374142

IUPACN-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine
SMILESCCOP(=O)(CC(NCc1ccc(C(C)(C)C)cc1)c1ccccc1)OCC
InChIInChI=1S/C23H34NO3P/c1-6-26-28(25,27-7-2)18-22(20-11-9-8-10-12-20)24-17-19-13-15-21(16-14-19)23(3,4)5/h8-16,22,24H,6-7,17-18H2,1-5H3
InChIKeyWVWMLALXKJJQPG-UHFFFAOYSA-N
MW403.50 g/mol
LogP6.08
Rot. Bonds10

About N-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine

N-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine (PubChem CID 122374142) has the molecular formula C23H34NO3P and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine
PubChem CID122374142
Molecular FormulaC23H34NO3P
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine
SMILESCCOP(=O)(CC(NCc1ccc(C(C)(C)C)cc1)c1ccccc1)OCC
InChIInChI=1S/C23H34NO3P/c1-6-26-28(25,27-7-2)18-22(20-11-9-8-10-12-20)24-17-19-13-15-21(16-14-19)23(3,4)5/h8-16,22,24H,6-7,17-18H2,1-5H3
InChIKeyWVWMLALXKJJQPG-UHFFFAOYSA-N
XLogP6.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene
CID 10920093
N-(diethoxyphosphorylmethyl)-1-phenylmethanamine;hydrochloride
CID 23298000
N-benzhydryl-1-diethoxyphosphorylpropan-2-amine
CID 10882944
(2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine
CID 58650642
N-benzyl-1-diethoxyphosphorylpropan-1-amine
CID 71361859
N-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine
CID 145004307
N-[(4-tert-butylphenyl)methyl]-2,2-diphenylacetamide
CID 2225639
methyl (2S,3S)-2-(diethoxyphosphorylmethyl)-3-hydroxy-3-phenylpropanoate
CID 101491715
(3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile
CID 102399088
(4S)-5-diethoxyphosphoryl-4-phenylpentan-2-one
CID 15200859
N-tert-butyl-2-[4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17155994
N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]benzenesulfonamide
CID 86605697

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine (CID 122374142) is N-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine is CCOP(=O)(CC(NCc1ccc(C(C)(C)C)cc1)c1ccccc1)OCC.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine?
The InChIKey is WVWMLALXKJJQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34NO3P/c1-6-26-28(25,27-7-2)18-22(20-11-9-8-10-12-20)24-17-19-13-15-21(16-14-19)23(3,4)5/h8-16,22,24H,6-7,17-18H2,1-5H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine?
N-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine has a molecular weight of 403.50 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine is sourced from PubChem (CID 122374142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).