(2S)-2-[bis(2-methylphenyl)phosphorylamino]-2-phenylpentanenitrile

C25H27N2OP — CID 102523352

IUPAC(2S)-2-[bis(2-methylphenyl)phosphorylamino]-2-phenylpentanenitrile
SMILESCCC[C@](C#N)(NP(=O)(c1ccccc1C)c1ccccc1C)c1ccccc1
InChIInChI=1S/C25H27N2OP/c1-4-18-25(19-26,22-14-6-5-7-15-22)27-29(28,23-16-10-8-12-20(23)2)24-17-11-9-13-21(24)3/h5-17H,4,18H2,1-3H3,(H,27,28)/t25-/m1/s1
InChIKeyBIKXCJPVTXFGAV-RUZDIDTESA-N
MW402.48 g/mol
LogP5.34
Rot. Bonds7

About (2S)-2-[bis(2-methylphenyl)phosphorylamino]-2-phenylpentanenitrile

(2S)-2-[bis(2-methylphenyl)phosphorylamino]-2-phenylpentanenitrile (PubChem CID 102523352) has the molecular formula C25H27N2OP and a molecular weight of 402.48 g/mol. Its IUPAC name is (2S)-2-[bis(2-methylphenyl)phosphorylamino]-2-phenylpentanenitrile.

Molecular Properties

Compound Name(2S)-2-[bis(2-methylphenyl)phosphorylamino]-2-phenylpentanenitrile
PubChem CID102523352
Molecular FormulaC25H27N2OP
Molecular Weight402.48 g/mol
Exact Mass402.19
IUPAC Name(2S)-2-[bis(2-methylphenyl)phosphorylamino]-2-phenylpentanenitrile
SMILESCCC[C@](C#N)(NP(=O)(c1ccccc1C)c1ccccc1C)c1ccccc1
InChIInChI=1S/C25H27N2OP/c1-4-18-25(19-26,22-14-6-5-7-15-22)27-29(28,23-16-10-8-12-20(23)2)24-17-11-9-13-21(24)3/h5-17H,4,18H2,1-3H3,(H,27,28)/t25-/m1/s1
InChIKeyBIKXCJPVTXFGAV-RUZDIDTESA-N
XLogP5.34
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2-methylphenyl)phosphorylamino]-2-phenylpentanenitrile?
The IUPAC name of (2S)-2-[bis(2-methylphenyl)phosphorylamino]-2-phenylpentanenitrile (CID 102523352) is (2S)-2-[bis(2-methylphenyl)phosphorylamino]-2-phenylpentanenitrile.
What is the SMILES notation for (2S)-2-[bis(2-methylphenyl)phosphorylamino]-2-phenylpentanenitrile?
The canonical SMILES for (2S)-2-[bis(2-methylphenyl)phosphorylamino]-2-phenylpentanenitrile is CCC[C@](C#N)(NP(=O)(c1ccccc1C)c1ccccc1C)c1ccccc1.
What is the InChIKey of (2S)-2-[bis(2-methylphenyl)phosphorylamino]-2-phenylpentanenitrile?
The InChIKey is BIKXCJPVTXFGAV-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27N2OP/c1-4-18-25(19-26,22-14-6-5-7-15-22)27-29(28,23-16-10-8-12-20(23)2)24-17-11-9-13-21(24)3/h5-17H,4,18H2,1-3H3,(H,27,28)/t25-/m1/s1.
What are the key properties of (2S)-2-[bis(2-methylphenyl)phosphorylamino]-2-phenylpentanenitrile?
(2S)-2-[bis(2-methylphenyl)phosphorylamino]-2-phenylpentanenitrile has a molecular weight of 402.48 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2-methylphenyl)phosphorylamino]-2-phenylpentanenitrile is sourced from PubChem (CID 102523352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).