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

C20H28NO3P — CID 2218188

IUPAC(1R)-N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine
SMILESCC(C)OP(=O)(OC(C)C)[C@@H](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/t20-/m1/s1
InChIKeyIKJSYELZPQNAQS-HXUWFJFHSA-N
MW361.42 g/mol
LogP5.52
Rot. Bonds9

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

(1R)-N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine (PubChem CID 2218188) has the molecular formula C20H28NO3P and a molecular weight of 361.42 g/mol. Its IUPAC name is (1R)-N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine.

Molecular Properties

Compound Name(1R)-N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine
PubChem CID2218188
Molecular FormulaC20H28NO3P
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Name(1R)-N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine
SMILESCC(C)OP(=O)(OC(C)C)[C@@H](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/t20-/m1/s1
InChIKeyIKJSYELZPQNAQS-HXUWFJFHSA-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 (1R)-N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine?
The IUPAC name of (1R)-N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine (CID 2218188) is (1R)-N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine.
What is the SMILES notation for (1R)-N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine?
The canonical SMILES for (1R)-N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine is CC(C)OP(=O)(OC(C)C)[C@@H](NCc1ccccc1)c1ccccc1.
What is the InChIKey of (1R)-N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine?
The InChIKey is IKJSYELZPQNAQS-HXUWFJFHSA-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/t20-/m1/s1.
What are the key properties of (1R)-N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine?
(1R)-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 (1R)-N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine is sourced from PubChem (CID 2218188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).