1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine

C17H31NO6P2 — CID 5325126

IUPAC1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine
SMILESCCOP(=O)(OCC)C(NCc1ccc(C)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C17H31NO6P2/c1-6-21-25(19,22-7-2)17(26(20,23-8-3)24-9-4)18-14-16-12-10-15(5)11-13-16/h10-13,17-18H,6-9,14H2,1-5H3
InChIKeyUZXRBINLJGBZQR-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.90
Rot. Bonds13

About 1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine

1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine (PubChem CID 5325126) has the molecular formula C17H31NO6P2 and a molecular weight of 407.38 g/mol. Its IUPAC name is 1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine
PubChem CID5325126
Molecular FormulaC17H31NO6P2
Molecular Weight407.38 g/mol
Exact Mass407.16
IUPAC Name1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine
SMILESCCOP(=O)(OCC)C(NCc1ccc(C)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C17H31NO6P2/c1-6-21-25(19,22-7-2)17(26(20,23-8-3)24-9-4)18-14-16-12-10-15(5)11-13-16/h10-13,17-18H,6-9,14H2,1-5H3
InChIKeyUZXRBINLJGBZQR-UHFFFAOYSA-N
XLogP4.90
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.90
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

N-diethoxyphosphoryl-1-(4-methylphenyl)methanamine
CID 10848734
N-benzyl-1-diethoxyphosphorylpropan-1-amine
CID 71361859
1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 3503064
(3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile
CID 102399088
1-azido-N-benzyl-1-diethoxyphosphorylmethanamine
CID 24975691
N-(2-methoxyethyl)-2-[(4-methylphenyl)methylamino]propanamide
CID 43087566
1-[ethoxy-(4-methylphenyl)phosphoryl]-4-methylbenzene
CID 15616106
diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid
CID 90961878
1-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 71606452
(1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol
CID 101084250
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
N-[(E)-2-diethoxyphosphorylpropylideneamino]-4-methylbenzenesulfonamide
CID 11760221

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine?
The IUPAC name of 1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine (CID 5325126) is 1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine.
What is the SMILES notation for 1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine?
The canonical SMILES for 1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine is CCOP(=O)(OCC)C(NCc1ccc(C)cc1)P(=O)(OCC)OCC.
What is the InChIKey of 1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine?
The InChIKey is UZXRBINLJGBZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO6P2/c1-6-21-25(19,22-7-2)17(26(20,23-8-3)24-9-4)18-14-16-12-10-15(5)11-13-16/h10-13,17-18H,6-9,14H2,1-5H3.
What are the key properties of 1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine?
1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine has a molecular weight of 407.38 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine is sourced from PubChem (CID 5325126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).