N-benzyl-N-[[1-(diethoxyphosphorylmethoxy)cyclopropyl]methyl]-1-phenylmethanamine

C23H32NO4P — CID 166640316

IUPACN-benzyl-N-[[1-(diethoxyphosphorylmethoxy)cyclopropyl]methyl]-1-phenylmethanamine
SMILESCCOP(=O)(COC1(CN(Cc2ccccc2)Cc2ccccc2)CC1)OCC
InChIInChI=1S/C23H32NO4P/c1-3-27-29(25,28-4-2)20-26-23(15-16-23)19-24(17-21-11-7-5-8-12-21)18-22-13-9-6-10-14-22/h5-14H,3-4,15-20H2,1-2H3
InChIKeyMNQJOHGKAXEMJV-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.46
Rot. Bonds13

About N-benzyl-N-[[1-(diethoxyphosphorylmethoxy)cyclopropyl]methyl]-1-phenylmethanamine

N-benzyl-N-[[1-(diethoxyphosphorylmethoxy)cyclopropyl]methyl]-1-phenylmethanamine (PubChem CID 166640316) has the molecular formula C23H32NO4P and a molecular weight of 417.49 g/mol. Its IUPAC name is N-benzyl-N-[[1-(diethoxyphosphorylmethoxy)cyclopropyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-benzyl-N-[[1-(diethoxyphosphorylmethoxy)cyclopropyl]methyl]-1-phenylmethanamine
PubChem CID166640316
Molecular FormulaC23H32NO4P
Molecular Weight417.49 g/mol
Exact Mass417.21
IUPAC NameN-benzyl-N-[[1-(diethoxyphosphorylmethoxy)cyclopropyl]methyl]-1-phenylmethanamine
SMILESCCOP(=O)(COC1(CN(Cc2ccccc2)Cc2ccccc2)CC1)OCC
InChIInChI=1S/C23H32NO4P/c1-3-27-29(25,28-4-2)20-26-23(15-16-23)19-24(17-21-11-7-5-8-12-21)18-22-13-9-6-10-14-22/h5-14H,3-4,15-20H2,1-2H3
InChIKeyMNQJOHGKAXEMJV-UHFFFAOYSA-N
XLogP5.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
N-(diethoxyphosphorylmethyl)-1-phenylmethanamine;hydrochloride
CID 23298000
2-diethoxyphosphorylethylbenzene
CID 3448525
N-benzyl-N-diethoxyphosphorylethanamine
CID 13268716
2-[ethoxy(ethyl)phosphoryl]oxyethylbenzene
CID 87083912
N-benzyl-ethoxy-N-[hydroxy(methyl)phosphoryl]phosphonamidic acid
CID 58140309
(2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-2-phenylethanol
CID 11314906
(2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol
CID 12965017
N-[ethoxy(methoxy)phosphoryl]-1-phenyl-N-[[(2S)-2-phenyloxiran-2-yl]methyl]methanamine
CID 134951060
N-[(benzylamino)-ethoxyphosphoryl]-1-phenylmethanamine
CID 13438203
2-[benzyl-[bis(ethylperoxy)phosphorylmethyl]amino]ethanol
CID 54431874
3-benzyl-1-(diethoxyphosphorylmethyl)-1-methylurea
CID 10781532

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[1-(diethoxyphosphorylmethoxy)cyclopropyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-benzyl-N-[[1-(diethoxyphosphorylmethoxy)cyclopropyl]methyl]-1-phenylmethanamine (CID 166640316) is N-benzyl-N-[[1-(diethoxyphosphorylmethoxy)cyclopropyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-benzyl-N-[[1-(diethoxyphosphorylmethoxy)cyclopropyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-benzyl-N-[[1-(diethoxyphosphorylmethoxy)cyclopropyl]methyl]-1-phenylmethanamine is CCOP(=O)(COC1(CN(Cc2ccccc2)Cc2ccccc2)CC1)OCC.
What is the InChIKey of N-benzyl-N-[[1-(diethoxyphosphorylmethoxy)cyclopropyl]methyl]-1-phenylmethanamine?
The InChIKey is MNQJOHGKAXEMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32NO4P/c1-3-27-29(25,28-4-2)20-26-23(15-16-23)19-24(17-21-11-7-5-8-12-21)18-22-13-9-6-10-14-22/h5-14H,3-4,15-20H2,1-2H3.
What are the key properties of N-benzyl-N-[[1-(diethoxyphosphorylmethoxy)cyclopropyl]methyl]-1-phenylmethanamine?
N-benzyl-N-[[1-(diethoxyphosphorylmethoxy)cyclopropyl]methyl]-1-phenylmethanamine has a molecular weight of 417.49 g/mol, XLogP of 5.46, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[1-(diethoxyphosphorylmethoxy)cyclopropyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 166640316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).