(1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine

C21H19N2OP — CID 134998534

IUPAC(1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine
SMILES[C-]#[N+][C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19N2OP/c1-21(22-2,18-12-6-3-7-13-18)23-25(24,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1H3,(H,23,24)/t21-/m1/s1
InChIKeyCZCMYSJPNXSNFZ-OAQYLSRUSA-N
MW346.37 g/mol
LogP4.30
Rot. Bonds5

About (1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine

(1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine (PubChem CID 134998534) has the molecular formula C21H19N2OP and a molecular weight of 346.37 g/mol. Its IUPAC name is (1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine.

Molecular Properties

Compound Name(1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine
PubChem CID134998534
Molecular FormulaC21H19N2OP
Molecular Weight346.37 g/mol
Exact Mass346.12
IUPAC Name(1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine
SMILES[C-]#[N+][C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19N2OP/c1-21(22-2,18-12-6-3-7-13-18)23-25(24,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1H3,(H,23,24)/t21-/m1/s1
InChIKeyCZCMYSJPNXSNFZ-OAQYLSRUSA-N
XLogP4.30
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine
CID 134998544
2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile
CID 135071298
(2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile
CID 102391094
2-(diphenylphosphorylamino)-2-naphthalen-2-ylpropanenitrile
CID 135070541
(4S,5R)-5-(diphenylphosphorylamino)-5-phenylhexane-1,4-diol
CID 102494361
(4R,5S)-5-(diphenylphosphorylamino)-5-phenylhexane-1,4-diol
CID 102204154
lithium [(diphenylphosphorylamino)-phenylphosphoryl]benzene
CID 59044615
copper;bis([(diphenylphosphorylamino)-phenylphosphoryl]benzene)
CID 175947269
2-(2-diphenylphosphorylphenyl)propan-2-ol
CID 12734316
1-diphenylphosphoryl-1-phenylethanol
CID 155934602
(1S,2S)-1-N-diphenylphosphoryl-1-(4-methoxyphenyl)-1-phenylpropane-1,2-diamine
CID 11213233
(1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine
CID 135031831

Frequently Asked Questions

What is the IUPAC name of (1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine?
The IUPAC name of (1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine (CID 134998534) is (1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine.
What is the SMILES notation for (1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine?
The canonical SMILES for (1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine is [C-]#[N+][C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine?
The InChIKey is CZCMYSJPNXSNFZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19N2OP/c1-21(22-2,18-12-6-3-7-13-18)23-25(24,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1H3,(H,23,24)/t21-/m1/s1.
What are the key properties of (1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine?
(1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine has a molecular weight of 346.37 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine is sourced from PubChem (CID 134998534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).