N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline

C21H26NO2P — CID 11862716

IUPACN-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline
SMILESCCO[P@](=O)(C#CC(C)(C)C)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C21H26NO2P/c1-5-24-25(23,17-16-21(2,3)4)20(18-12-8-6-9-13-18)22-19-14-10-7-11-15-19/h6-15,20,22H,5H2,1-4H3/t20-,25+/m0/s1
InChIKeyQKBFVPZBQBAFCQ-NBGIEHNGSA-N
MW355.42 g/mol
LogP6.12
Rot. Bonds6

About N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline

N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline (PubChem CID 11862716) has the molecular formula C21H26NO2P and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline.

Molecular Properties

Compound NameN-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline
PubChem CID11862716
Molecular FormulaC21H26NO2P
Molecular Weight355.42 g/mol
Exact Mass355.17
IUPAC NameN-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline
SMILESCCO[P@](=O)(C#CC(C)(C)C)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C21H26NO2P/c1-5-24-25(23,17-16-21(2,3)4)20(18-12-8-6-9-13-18)22-19-14-10-7-11-15-19/h6-15,20,22H,5H2,1-4H3/t20-,25+/m0/s1
InChIKeyQKBFVPZBQBAFCQ-NBGIEHNGSA-N
XLogP6.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.42
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine
CID 27279104
N-[[diethoxy(methylidene)-λ5-phosphanyl]-phenylmethyl]aniline
CID 134831024
N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline
CID 5112991
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
CID 10250571
N-(3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-yl)aniline
CID 15184968
ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid
CID 139059162
N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
CID 7370793
N-[dipentoxyphosphoryl(phenyl)methyl]aniline
CID 100986575
sodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate
CID 23696684
N-[[methyl(2-methylpropoxy)phosphoryl]-phenylmethyl]aniline
CID 3573903
N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline
CID 4299558

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline?
The IUPAC name of N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline (CID 11862716) is N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline.
What is the SMILES notation for N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline?
The canonical SMILES for N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline is CCO[P@](=O)(C#CC(C)(C)C)[C@H](Nc1ccccc1)c1ccccc1.
What is the InChIKey of N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline?
The InChIKey is QKBFVPZBQBAFCQ-NBGIEHNGSA-N. The full InChI is InChI=1S/C21H26NO2P/c1-5-24-25(23,17-16-21(2,3)4)20(18-12-8-6-9-13-18)22-19-14-10-7-11-15-19/h6-15,20,22H,5H2,1-4H3/t20-,25+/m0/s1.
What are the key properties of N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline?
N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline has a molecular weight of 355.42 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline is sourced from PubChem (CID 11862716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).