N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline

C24H36NO6P — CID 4672682

IUPACN-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
SMILESCCCCOP(=O)(OCCCC)C(Nc1ccccc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H36NO6P/c1-6-8-15-30-32(26,31-16-9-7-2)24(25-20-13-11-10-12-14-20)19-17-21(27-3)23(29-5)22(18-19)28-4/h10-14,17-18,24-25H,6-9,15-16H2,1-5H3
InChIKeyRZMWJODGZOBLGK-UHFFFAOYSA-N
MW465.53 g/mol
LogP6.65
Rot. Bonds15

About N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline

N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline (PubChem CID 4672682) has the molecular formula C24H36NO6P and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound NameN-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
PubChem CID4672682
Molecular FormulaC24H36NO6P
Molecular Weight465.53 g/mol
Exact Mass465.23
IUPAC NameN-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
SMILESCCCCOP(=O)(OCCCC)C(Nc1ccccc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H36NO6P/c1-6-8-15-30-32(26,31-16-9-7-2)24(25-20-13-11-10-12-14-20)19-17-21(27-3)23(29-5)22(18-19)28-4/h10-14,17-18,24-25H,6-9,15-16H2,1-5H3
InChIKeyRZMWJODGZOBLGK-UHFFFAOYSA-N
XLogP6.65
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
CID 7370793
N-[dipentoxyphosphoryl(phenyl)methyl]aniline
CID 100986575
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
sodium ethoxy-[(4-methoxyanilino)-(3,4,5-trimethoxyphenyl)methyl]phosphinate
CID 146077788
N-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline
CID 21210724
2-chloro-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
CID 21210732
N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]aniline
CID 3558398
N-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline
CID 4977384
2-anilino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 102470175
N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline
CID 71816642
N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline
CID 7059877
N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
CID 10250571

Frequently Asked Questions

What is the IUPAC name of N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline?
The IUPAC name of N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline (CID 4672682) is N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline.
What is the SMILES notation for N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline?
The canonical SMILES for N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline is CCCCOP(=O)(OCCCC)C(Nc1ccccc1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline?
The InChIKey is RZMWJODGZOBLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36NO6P/c1-6-8-15-30-32(26,31-16-9-7-2)24(25-20-13-11-10-12-14-20)19-17-21(27-3)23(29-5)22(18-19)28-4/h10-14,17-18,24-25H,6-9,15-16H2,1-5H3.
What are the key properties of N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline?
N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline has a molecular weight of 465.53 g/mol, XLogP of 6.65, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 4672682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).