tert-butyl-[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]-diphenylphosphanium

C33H39NP+ — CID 134575852

IUPACtert-butyl-[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]-diphenylphosphanium
SMILESCC(C)c1ccc(N(C)Cc2ccc([P+](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2)cc1
InChIInChI=1S/C33H39NP/c1-26(2)28-19-21-29(22-20-28)34(6)25-27-17-23-32(24-18-27)35(33(3,4)5,30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-24,26H,25H2,1-6H3/q+1
InChIKeyPVPJCJVYQBELHK-UHFFFAOYSA-N
MW480.66 g/mol
LogP7.54
Rot. Bonds7

About tert-butyl-[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]-diphenylphosphanium

tert-butyl-[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]-diphenylphosphanium (PubChem CID 134575852) has the molecular formula C33H39NP+ and a molecular weight of 480.66 g/mol. Its IUPAC name is tert-butyl-[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]-diphenylphosphanium.

Molecular Properties

Compound Nametert-butyl-[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]-diphenylphosphanium
PubChem CID134575852
Molecular FormulaC33H39NP+
Molecular Weight480.66 g/mol
Exact Mass480.28
IUPAC Nametert-butyl-[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]-diphenylphosphanium
SMILESCC(C)c1ccc(N(C)Cc2ccc([P+](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2)cc1
InChIInChI=1S/C33H39NP/c1-26(2)28-19-21-29(22-20-28)34(6)25-27-17-23-32(24-18-27)35(33(3,4)5,30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-24,26H,25H2,1-6H3/q+1
InChIKeyPVPJCJVYQBELHK-UHFFFAOYSA-N
XLogP7.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-methyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene
CID 178169461
N-benzyl-N-methyl-3-propan-2-ylaniline
CID 178169457
N-methyl-N-[[4-[1-(methylamino)propan-2-yl]phenyl]methyl]aniline
CID 105346501
1-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]ethanol
CID 61415039
N-benzyl-N-methyl-4-phenylaniline
CID 23459365
aniline;N-benzyl-N-methylaniline
CID 163577424
4-(1-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline
CID 61415399
[4-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methanamine
CID 60921319
N-[(4-chlorophenyl)methyl]-4-[1-(ethylamino)ethyl]-N-methylaniline
CID 61415085
N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 80680300
N-[[4-(1-aminopropan-2-yl)phenyl]methyl]-4-ethyl-N-methylaniline
CID 105347417
triphenyl-(4-propan-2-ylphenyl)phosphanium chloride
CID 157172125

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]-diphenylphosphanium?
The IUPAC name of tert-butyl-[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]-diphenylphosphanium (CID 134575852) is tert-butyl-[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]-diphenylphosphanium.
What is the SMILES notation for tert-butyl-[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]-diphenylphosphanium?
The canonical SMILES for tert-butyl-[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]-diphenylphosphanium is CC(C)c1ccc(N(C)Cc2ccc([P+](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl-[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]-diphenylphosphanium?
The InChIKey is PVPJCJVYQBELHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NP/c1-26(2)28-19-21-29(22-20-28)34(6)25-27-17-23-32(24-18-27)35(33(3,4)5,30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-24,26H,25H2,1-6H3/q+1.
What are the key properties of tert-butyl-[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]-diphenylphosphanium?
tert-butyl-[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]-diphenylphosphanium has a molecular weight of 480.66 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]-diphenylphosphanium is sourced from PubChem (CID 134575852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).