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

C20H29ClNO3P — CID 2876496

IUPACN-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine;hydrochloride
SMILESCC(C)OP(=O)(OC(C)C)C(NCc1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C20H28NO3P.ClH/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;1H
InChIKeyQFRIUZCABQZPPG-UHFFFAOYSA-N
MW397.88 g/mol
LogP5.94
Rot. Bonds9

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

N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine;hydrochloride (PubChem CID 2876496) has the molecular formula C20H29ClNO3P and a molecular weight of 397.88 g/mol. Its IUPAC name is N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine;hydrochloride
PubChem CID2876496
Molecular FormulaC20H29ClNO3P
Molecular Weight397.88 g/mol
Exact Mass397.16
IUPAC NameN-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine;hydrochloride
SMILESCC(C)OP(=O)(OC(C)C)C(NCc1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C20H28NO3P.ClH/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;1H
InChIKeyQFRIUZCABQZPPG-UHFFFAOYSA-N
XLogP5.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.88
LogP ≤ 55.94
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;hydrochloride?
The IUPAC name of N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine;hydrochloride (CID 2876496) is N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine;hydrochloride.
What is the SMILES notation for N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine;hydrochloride?
The canonical SMILES for N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine;hydrochloride is CC(C)OP(=O)(OC(C)C)C(NCc1ccccc1)c1ccccc1.Cl.
What is the InChIKey of N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine;hydrochloride?
The InChIKey is QFRIUZCABQZPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO3P.ClH/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;1H.
What are the key properties of N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine;hydrochloride?
N-benzyl-1-di(propan-2-yloxy)phosphoryl-1-phenylmethanamine;hydrochloride has a molecular weight of 397.88 g/mol, XLogP of 5.94, 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;hydrochloride is sourced from PubChem (CID 2876496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).