N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine

C20H28NO3P — CID 2876497

IUPACN-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine
SMILESCC(C)OP(=O)(OC(C)C)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H28NO3P/c1-16(2)23-25(22,24-17(3)4)20(19-13-9-6-10-14-19)21-15-18-11-7-5-8-12-18/h5-14,16-17,20-21H,15H2,1-4H3
InChIKeyIKJSYELZPQNAQS-UHFFFAOYSA-N
MW361.42 g/mol
LogP5.52
Rot. Bonds9

About N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine

N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine (PubChem CID 2876497) has the molecular formula C20H28NO3P and a molecular weight of 361.42 g/mol. Its IUPAC name is N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine.

Molecular Properties

Compound NameN-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine
PubChem CID2876497
Molecular FormulaC20H28NO3P
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC NameN-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine
SMILESCC(C)OP(=O)(OC(C)C)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H28NO3P/c1-16(2)23-25(22,24-17(3)4)20(19-13-9-6-10-14-19)21-15-18-11-7-5-8-12-18/h5-14,16-17,20-21H,15H2,1-4H3
InChIKeyIKJSYELZPQNAQS-UHFFFAOYSA-N
XLogP5.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.42
LogP ≤ 55.52
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-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine?
The IUPAC name of N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine (CID 2876497) is N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine.
What is the SMILES notation for N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine?
The canonical SMILES for N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine is CC(C)OP(=O)(OC(C)C)C(NCc1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine?
The InChIKey is IKJSYELZPQNAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO3P/c1-16(2)23-25(22,24-17(3)4)20(19-13-9-6-10-14-19)21-15-18-11-7-5-8-12-18/h5-14,16-17,20-21H,15H2,1-4H3.
What are the key properties of N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine?
N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine has a molecular weight of 361.42 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine is sourced from PubChem (CID 2876497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).