3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine

C17H30NO4P — CID 14362835

IUPAC3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine
SMILESCCOC(OCC)P(=O)(CC(CN)c1ccc(C)cc1)OCC
InChIInChI=1S/C17H30NO4P/c1-5-20-17(21-6-2)23(19,22-7-3)13-16(12-18)15-10-8-14(4)9-11-15/h8-11,16-17H,5-7,12-13,18H2,1-4H3
InChIKeyFDWBJRUGLLJFRI-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.71
Rot. Bonds11

About 3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine

3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine (PubChem CID 14362835) has the molecular formula C17H30NO4P and a molecular weight of 343.40 g/mol. Its IUPAC name is 3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine
PubChem CID14362835
Molecular FormulaC17H30NO4P
Molecular Weight343.40 g/mol
Exact Mass343.19
IUPAC Name3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine
SMILESCCOC(OCC)P(=O)(CC(CN)c1ccc(C)cc1)OCC
InChIInChI=1S/C17H30NO4P/c1-5-20-17(21-6-2)23(19,22-7-3)13-16(12-18)15-10-8-14(4)9-11-15/h8-11,16-17H,5-7,12-13,18H2,1-4H3
InChIKeyFDWBJRUGLLJFRI-UHFFFAOYSA-N
XLogP3.71
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-amino-2-(4-chlorophenyl)propyl]-(diethoxymethyl)phosphinic acid
CID 23928163
[diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate
CID 154191655
O-[[diethoxymethyl(ethoxy)phosphoryl]methyl]hydroxylamine
CID 14516597
(1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol
CID 101084250
2-(4-chlorophenyl)-3-[methyl(2-methylpropoxy)phosphoryl]propan-1-amine
CID 10335157
4-methyl-2-(4-methylphenyl)hexan-1-amine
CID 79436258
1-[(1R)-1-ethoxyethyl]-4-methylbenzene
CID 11130348
1-[ethoxy-(4-methylphenyl)phosphoryl]-4-methylbenzene
CID 15616106
bis[2-(4-methylphenyl)pentyl] hydrogen phosphate
CID 175186586
1-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 71606452
diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid
CID 90961878
(3R)-1-[diethoxymethyl(ethoxy)phosphoryl]-3-(tritylamino)butan-2-ol
CID 10007060

Frequently Asked Questions

What is the IUPAC name of 3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine?
The IUPAC name of 3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine (CID 14362835) is 3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine?
The canonical SMILES for 3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine is CCOC(OCC)P(=O)(CC(CN)c1ccc(C)cc1)OCC.
What is the InChIKey of 3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine?
The InChIKey is FDWBJRUGLLJFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30NO4P/c1-5-20-17(21-6-2)23(19,22-7-3)13-16(12-18)15-10-8-14(4)9-11-15/h8-11,16-17H,5-7,12-13,18H2,1-4H3.
What are the key properties of 3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine?
3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine has a molecular weight of 343.40 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine is sourced from PubChem (CID 14362835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).