N-[(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline

C19H24NO4P — CID 2827088

IUPACN-[(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline
SMILESCCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OCCCO2)cc1
InChIInChI=1S/C19H24NO4P/c1-3-22-18-11-7-16(8-12-18)19(25(21)23-13-4-14-24-25)20-17-9-5-15(2)6-10-17/h5-12,19-20H,3-4,13-14H2,1-2H3
InChIKeyDYIMYPDCXCSYMB-UHFFFAOYSA-N
MW361.38 g/mol
LogP5.13
Rot. Bonds6

About N-[(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline

N-[(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline (PubChem CID 2827088) has the molecular formula C19H24NO4P and a molecular weight of 361.38 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline
PubChem CID2827088
Molecular FormulaC19H24NO4P
Molecular Weight361.38 g/mol
Exact Mass361.14
IUPAC NameN-[(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline
SMILESCCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OCCCO2)cc1
InChIInChI=1S/C19H24NO4P/c1-3-22-18-11-7-16(8-12-18)19(25(21)23-13-4-14-24-25)20-17-9-5-15(2)6-10-17/h5-12,19-20H,3-4,13-14H2,1-2H3
InChIKeyDYIMYPDCXCSYMB-UHFFFAOYSA-N
XLogP5.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.38
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Florbetaben (18F)
CID 11501341
N-(4-Methoxybenzyl)aniline
CID 408377
Florbetaben unlabelled
CID 53257383
N-[(4-ethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline
CID 755971
4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline
CID 1017285
Diisopropyl ((4-methoxyphenyl)((3-nitrophenyl)amino)methyl)phosphonate
CID 3628480
N-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]aniline
CID 9836953
Phenyl-[4-(3-piperidin-1-yl-propoxy)-benzyl]-amine
CID 9945134
2-(fluoromethyl)-3-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]propan-1-ol
CID 11674077
4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline
CID 45485177
[2-(4-Methoxy-phenyl)-ethyl]-p-tolyl-amine
CID 686951
4-Methoxy-N-(4-methoxyphenyl)benzylamine
CID 4131497

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline?
The IUPAC name of N-[(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline (CID 2827088) is N-[(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline.
What is the SMILES notation for N-[(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline?
The canonical SMILES for N-[(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline is CCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OCCCO2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline?
The InChIKey is DYIMYPDCXCSYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24NO4P/c1-3-22-18-11-7-16(8-12-18)19(25(21)23-13-4-14-24-25)20-17-9-5-15(2)6-10-17/h5-12,19-20H,3-4,13-14H2,1-2H3.
What are the key properties of N-[(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline?
N-[(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline has a molecular weight of 361.38 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline is sourced from PubChem (CID 2827088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).