N-benzyl-2-[[[2-(benzylamino)phenyl]methyl-ethoxyphosphoryl]methyl]aniline

C30H33N2O2P — CID 19050123

IUPACN-benzyl-2-[[[2-(benzylamino)phenyl]methyl-ethoxyphosphoryl]methyl]aniline
SMILESCCOP(=O)(Cc1ccccc1NCc1ccccc1)Cc1ccccc1NCc1ccccc1
InChIInChI=1S/C30H33N2O2P/c1-2-34-35(33,23-27-17-9-11-19-29(27)31-21-25-13-5-3-6-14-25)24-28-18-10-12-20-30(28)32-22-26-15-7-4-8-16-26/h3-20,31-32H,2,21-24H2,1H3
InChIKeyOJXUHEJVTRQBNX-UHFFFAOYSA-N
MW484.58 g/mol
LogP7.93
Rot. Bonds12

About N-benzyl-2-[[[2-(benzylamino)phenyl]methyl-ethoxyphosphoryl]methyl]aniline

N-benzyl-2-[[[2-(benzylamino)phenyl]methyl-ethoxyphosphoryl]methyl]aniline (PubChem CID 19050123) has the molecular formula C30H33N2O2P and a molecular weight of 484.58 g/mol. Its IUPAC name is N-benzyl-2-[[[2-(benzylamino)phenyl]methyl-ethoxyphosphoryl]methyl]aniline.

Molecular Properties

Compound NameN-benzyl-2-[[[2-(benzylamino)phenyl]methyl-ethoxyphosphoryl]methyl]aniline
PubChem CID19050123
Molecular FormulaC30H33N2O2P
Molecular Weight484.58 g/mol
Exact Mass484.23
IUPAC NameN-benzyl-2-[[[2-(benzylamino)phenyl]methyl-ethoxyphosphoryl]methyl]aniline
SMILESCCOP(=O)(Cc1ccccc1NCc1ccccc1)Cc1ccccc1NCc1ccccc1
InChIInChI=1S/C30H33N2O2P/c1-2-34-35(33,23-27-17-9-11-19-29(27)31-21-25-13-5-3-6-14-25)24-28-18-10-12-20-30(28)32-22-26-15-7-4-8-16-26/h3-20,31-32H,2,21-24H2,1H3
InChIKeyOJXUHEJVTRQBNX-UHFFFAOYSA-N
XLogP7.93
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(methoxymethyl)aniline
CID 43677932
N-benzyl-2-(chloromethyl)aniline
CID 15078992
N-[(benzylamino)-ethoxyphosphoryl]-1-phenylmethanamine
CID 13438203
[2-(benzylamino)phenyl]methyl acetate
CID 174839989
1-[2-(benzylamino)phenyl]-3-phenylpropan-2-one
CID 157431999
N-benzyl-2-[[3-[[2-(benzylamino)phenyl]methyl]phenyl]methyl]aniline
CID 11525647
N-(diethoxyphosphorylmethyl)-1-phenylmethanamine;hydrochloride
CID 23298000
2-ethyl-N-[(2-ethylphenyl)methyl]aniline
CID 55197677
2-[2-[(4-ethoxyphenyl)methylamino]phenyl]acetamide
CID 43738439
[chloro(ethoxy)phosphoryl]methylbenzene
CID 12634157
N-benzyl-1-diethoxyphosphorylpropan-1-amine
CID 71361859
1-N-benzyl-2-N-[2-(benzylamino)phenyl]benzene-1,2-diamine
CID 59193671

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[[2-(benzylamino)phenyl]methyl-ethoxyphosphoryl]methyl]aniline?
The IUPAC name of N-benzyl-2-[[[2-(benzylamino)phenyl]methyl-ethoxyphosphoryl]methyl]aniline (CID 19050123) is N-benzyl-2-[[[2-(benzylamino)phenyl]methyl-ethoxyphosphoryl]methyl]aniline.
What is the SMILES notation for N-benzyl-2-[[[2-(benzylamino)phenyl]methyl-ethoxyphosphoryl]methyl]aniline?
The canonical SMILES for N-benzyl-2-[[[2-(benzylamino)phenyl]methyl-ethoxyphosphoryl]methyl]aniline is CCOP(=O)(Cc1ccccc1NCc1ccccc1)Cc1ccccc1NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[[2-(benzylamino)phenyl]methyl-ethoxyphosphoryl]methyl]aniline?
The InChIKey is OJXUHEJVTRQBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N2O2P/c1-2-34-35(33,23-27-17-9-11-19-29(27)31-21-25-13-5-3-6-14-25)24-28-18-10-12-20-30(28)32-22-26-15-7-4-8-16-26/h3-20,31-32H,2,21-24H2,1H3.
What are the key properties of N-benzyl-2-[[[2-(benzylamino)phenyl]methyl-ethoxyphosphoryl]methyl]aniline?
N-benzyl-2-[[[2-(benzylamino)phenyl]methyl-ethoxyphosphoryl]methyl]aniline has a molecular weight of 484.58 g/mol, XLogP of 7.93, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[[2-(benzylamino)phenyl]methyl-ethoxyphosphoryl]methyl]aniline is sourced from PubChem (CID 19050123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).