N-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine

C38H48NOP — CID 71040012

IUPACN-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine
SMILESCCC(CC)(Pc1c(C)cccc1CNCc1ccccc1)c1cc(C)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C38H48NOP/c1-8-38(9-2,41-36-29(4)17-16-22-32(36)26-39-25-30-18-12-10-13-19-30)34-24-28(3)23-33(37(5,6)7)35(34)40-27-31-20-14-11-15-21-31/h10-24,39,41H,8-9,25-27H2,1-7H3
InChIKeyPIJGESKPLSDRSJ-UHFFFAOYSA-N
MW565.78 g/mol
LogP9.49
Rot. Bonds12

About N-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine

N-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine (PubChem CID 71040012) has the molecular formula C38H48NOP and a molecular weight of 565.78 g/mol. Its IUPAC name is N-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine
PubChem CID71040012
Molecular FormulaC38H48NOP
Molecular Weight565.78 g/mol
Exact Mass565.35
IUPAC NameN-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine
SMILESCCC(CC)(Pc1c(C)cccc1CNCc1ccccc1)c1cc(C)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C38H48NOP/c1-8-38(9-2,41-36-29(4)17-16-22-32(36)26-39-25-30-18-12-10-13-19-30)34-24-28(3)23-33(37(5,6)7)35(34)40-27-31-20-14-11-15-21-31/h10-24,39,41H,8-9,25-27H2,1-7H3
InChIKeyPIJGESKPLSDRSJ-UHFFFAOYSA-N
XLogP9.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.78
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)phosphanyl-3-methylphenyl]methyl]-1-phenylmethanamine;N-[[2-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)phosphanyl-3-methylphenyl]methyl]-1-phenylmethanamine;N-[[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)phosphanyl-3-methylphenyl]methyl]-1-phenylmethanamine;N-[[2-(3,5-dimethyl-2-phenylmethoxyphenyl)phosphanyl-3-methylphenyl]methyl]-1-phenylmethanamine;methyl-[[3-methyl-2-(2-phenylmethoxyphenyl)phosphanylphenyl]methyl]phosphane
CID 161459728
1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine
CID 88969336
[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane
CID 89356515
N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine
CID 71040157
N-[[2-[3-[3-benzyl-2-(methoxymethoxy)phenyl]pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-2-methylpropan-2-amine
CID 89214378
1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine
CID 71039995
1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine
CID 89356451
[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]methanol
CID 71191686
1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine
CID 88968917
chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane
CID 89356684
[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-3-methylphenyl]-diphenylphosphane
CID 89214692
N-[[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine
CID 89214658

Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine (CID 71040012) is N-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine is CCC(CC)(Pc1c(C)cccc1CNCc1ccccc1)c1cc(C)cc(C(C)(C)C)c1OCc1ccccc1.
What is the InChIKey of N-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine?
The InChIKey is PIJGESKPLSDRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48NOP/c1-8-38(9-2,41-36-29(4)17-16-22-32(36)26-39-25-30-18-12-10-13-19-30)34-24-28(3)23-33(37(5,6)7)35(34)40-27-31-20-14-11-15-21-31/h10-24,39,41H,8-9,25-27H2,1-7H3.
What are the key properties of N-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine?
N-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine has a molecular weight of 565.78 g/mol, XLogP of 9.49, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 71040012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).