(1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine

C22H21N2OP — CID 134998544

IUPAC(1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine
SMILES[C-]#[N+][C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C22H21N2OP/c1-18-14-16-19(17-15-18)22(2,23-3)24-26(25,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,1-2H3,(H,24,25)/t22-/m1/s1
InChIKeyJKNUKVWUKOWPNR-JOCHJYFZSA-N
MW360.40 g/mol
LogP4.61
Rot. Bonds5

About (1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine

(1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine (PubChem CID 134998544) has the molecular formula C22H21N2OP and a molecular weight of 360.40 g/mol. Its IUPAC name is (1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine
PubChem CID134998544
Molecular FormulaC22H21N2OP
Molecular Weight360.40 g/mol
Exact Mass360.14
IUPAC Name(1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine
SMILES[C-]#[N+][C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C22H21N2OP/c1-18-14-16-19(17-15-18)22(2,23-3)24-26(25,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,1-2H3,(H,24,25)/t22-/m1/s1
InChIKeyJKNUKVWUKOWPNR-JOCHJYFZSA-N
XLogP4.61
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 54.61
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-phenylethanamine
CID 134998534
2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile
CID 135071298
(2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile
CID 102391094
1-(4-diphenylphosphorylphenyl)-4-methylbenzene
CID 11233983
2-(diphenylphosphorylamino)-2-naphthalen-2-ylpropanenitrile
CID 135070541
N-diphenylphosphoryl-1-(4-methylphenyl)ethanamine
CID 72834270
2-(diphenylphosphorylamino)-1,1-bis(4-methylphenyl)-3-phenylpropan-1-ol
CID 23420726
1,2-bis[bis(4-methylphenyl)phosphoryl]benzene
CID 139462616
(1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine
CID 135031831
(2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one
CID 102494360
2-anilino-2-(4-methylphenyl)propanoic acid
CID 60992300
2,3,4,5,6-pentafluoro-N-[[2-(4-methylphenyl)phenyl]-phenylphosphoryl]aniline
CID 102369210

Frequently Asked Questions

What is the IUPAC name of (1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine?
The IUPAC name of (1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine (CID 134998544) is (1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for (1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine?
The canonical SMILES for (1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine is [C-]#[N+][C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of (1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine?
The InChIKey is JKNUKVWUKOWPNR-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21N2OP/c1-18-14-16-19(17-15-18)22(2,23-3)24-26(25,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,1-2H3,(H,24,25)/t22-/m1/s1.
What are the key properties of (1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine?
(1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine has a molecular weight of 360.40 g/mol, XLogP of 4.61, 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-(4-methylphenyl)ethanamine is sourced from PubChem (CID 134998544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).