N-[bis(2-methylpropoxy)phosphoryl-phenylmethyl]aniline

C21H30NO3P — CID 2874655

IUPACN-[bis(2-methylpropoxy)phosphoryl-phenylmethyl]aniline
SMILESCC(C)COP(=O)(OCC(C)C)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C21H30NO3P/c1-17(2)15-24-26(23,25-16-18(3)4)21(19-11-7-5-8-12-19)22-20-13-9-6-10-14-20/h5-14,17-18,21-22H,15-16H2,1-4H3
InChIKeyMZGBOEZQCVQTRV-UHFFFAOYSA-N
MW375.45 g/mol
LogP6.34
Rot. Bonds10

About N-[bis(2-methylpropoxy)phosphoryl-phenylmethyl]aniline

N-[bis(2-methylpropoxy)phosphoryl-phenylmethyl]aniline (PubChem CID 2874655) has the molecular formula C21H30NO3P and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[bis(2-methylpropoxy)phosphoryl-phenylmethyl]aniline.

Molecular Properties

Compound NameN-[bis(2-methylpropoxy)phosphoryl-phenylmethyl]aniline
PubChem CID2874655
Molecular FormulaC21H30NO3P
Molecular Weight375.45 g/mol
Exact Mass375.20
IUPAC NameN-[bis(2-methylpropoxy)phosphoryl-phenylmethyl]aniline
SMILESCC(C)COP(=O)(OCC(C)C)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C21H30NO3P/c1-17(2)15-24-26(23,25-16-18(3)4)21(19-11-7-5-8-12-19)22-20-13-9-6-10-14-20/h5-14,17-18,21-22H,15-16H2,1-4H3
InChIKeyMZGBOEZQCVQTRV-UHFFFAOYSA-N
XLogP6.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[bis(2-methylpropoxy)phosphoryl-phenylmethyl]aniline?
The IUPAC name of N-[bis(2-methylpropoxy)phosphoryl-phenylmethyl]aniline (CID 2874655) is N-[bis(2-methylpropoxy)phosphoryl-phenylmethyl]aniline.
What is the SMILES notation for N-[bis(2-methylpropoxy)phosphoryl-phenylmethyl]aniline?
The canonical SMILES for N-[bis(2-methylpropoxy)phosphoryl-phenylmethyl]aniline is CC(C)COP(=O)(OCC(C)C)C(Nc1ccccc1)c1ccccc1.
What is the InChIKey of N-[bis(2-methylpropoxy)phosphoryl-phenylmethyl]aniline?
The InChIKey is MZGBOEZQCVQTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NO3P/c1-17(2)15-24-26(23,25-16-18(3)4)21(19-11-7-5-8-12-19)22-20-13-9-6-10-14-20/h5-14,17-18,21-22H,15-16H2,1-4H3.
What are the key properties of N-[bis(2-methylpropoxy)phosphoryl-phenylmethyl]aniline?
N-[bis(2-methylpropoxy)phosphoryl-phenylmethyl]aniline has a molecular weight of 375.45 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-methylpropoxy)phosphoryl-phenylmethyl]aniline is sourced from PubChem (CID 2874655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).