N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline

C21H30NO3P — CID 7370793

IUPACN-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
SMILESCCCCOP(=O)(OCCCC)[C@@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C21H30NO3P/c1-3-5-17-24-26(23,25-18-6-4-2)21(19-13-9-7-10-14-19)22-20-15-11-8-12-16-20/h7-16,21-22H,3-6,17-18H2,1-2H3/t21-/m1/s1
InChIKeyCXTOUQOCPBLIEJ-OAQYLSRUSA-N
MW375.45 g/mol
LogP6.62
Rot. Bonds12

About N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline

N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline (PubChem CID 7370793) has the molecular formula C21H30NO3P and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline.

Molecular Properties

Compound NameN-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
PubChem CID7370793
Molecular FormulaC21H30NO3P
Molecular Weight375.45 g/mol
Exact Mass375.20
IUPAC NameN-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
SMILESCCCCOP(=O)(OCCCC)[C@@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C21H30NO3P/c1-3-5-17-24-26(23,25-18-6-4-2)21(19-13-9-7-10-14-19)22-20-15-11-8-12-16-20/h7-16,21-22H,3-6,17-18H2,1-2H3/t21-/m1/s1
InChIKeyCXTOUQOCPBLIEJ-OAQYLSRUSA-N
XLogP6.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[dipentoxyphosphoryl(phenyl)methyl]aniline
CID 100986575
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
CID 4672682
N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
CID 10250571
4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid
CID 71393489
N-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline
CID 4977384
N-[[diethoxy(methylidene)-λ5-phosphanyl]-phenylmethyl]aniline
CID 134831024
N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline
CID 630631
N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline
CID 102431976
N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]aniline
CID 3558398
N-[[methyl(2-methylpropoxy)phosphoryl]-phenylmethyl]aniline
CID 3573903
N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline
CID 5112991

Frequently Asked Questions

What is the IUPAC name of N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline?
The IUPAC name of N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline (CID 7370793) is N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline.
What is the SMILES notation for N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline?
The canonical SMILES for N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline is CCCCOP(=O)(OCCCC)[C@@H](Nc1ccccc1)c1ccccc1.
What is the InChIKey of N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline?
The InChIKey is CXTOUQOCPBLIEJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H30NO3P/c1-3-5-17-24-26(23,25-18-6-4-2)21(19-13-9-7-10-14-19)22-20-15-11-8-12-16-20/h7-16,21-22H,3-6,17-18H2,1-2H3/t21-/m1/s1.
What are the key properties of N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline?
N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline has a molecular weight of 375.45 g/mol, XLogP of 6.62, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline is sourced from PubChem (CID 7370793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).