N-[(4-phenylmethoxyphenyl)methyl]-4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]aniline

C36H36N2O2 — CID 6480605

IUPACN-[(4-phenylmethoxyphenyl)methyl]-4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]aniline
SMILESc1ccc(COc2ccc(CNCCc3ccc(NCc4ccc(OCc5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H36N2O2/c1-3-7-32(8-4-1)27-39-35-19-13-30(14-20-35)25-37-24-23-29-11-17-34(18-12-29)38-26-31-15-21-36(22-16-31)40-28-33-9-5-2-6-10-33/h1-22,37-38H,23-28H2
InChIKeyKPZUWIISEVYLDQ-UHFFFAOYSA-N
MW528.70 g/mol
LogP7.79
Rot. Bonds14

About N-[(4-phenylmethoxyphenyl)methyl]-4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]aniline

N-[(4-phenylmethoxyphenyl)methyl]-4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]aniline (PubChem CID 6480605) has the molecular formula C36H36N2O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is N-[(4-phenylmethoxyphenyl)methyl]-4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]aniline.

Molecular Properties

Compound NameN-[(4-phenylmethoxyphenyl)methyl]-4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]aniline
PubChem CID6480605
Molecular FormulaC36H36N2O2
Molecular Weight528.70 g/mol
Exact Mass528.28
IUPAC NameN-[(4-phenylmethoxyphenyl)methyl]-4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]aniline
SMILESc1ccc(COc2ccc(CNCCc3ccc(NCc4ccc(OCc5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H36N2O2/c1-3-7-32(8-4-1)27-39-35-19-13-30(14-20-35)25-37-24-23-29-11-17-34(18-12-29)38-26-31-15-21-36(22-16-31)40-28-33-9-5-2-6-10-33/h1-22,37-38H,23-28H2
InChIKeyKPZUWIISEVYLDQ-UHFFFAOYSA-N
XLogP7.79
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Florbetaben (18F)
CID 11501341
Florbetaben unlabelled
CID 53257383
3-(4-{[(4-Phenoxyphenyl)methyl]amino}phenyl)propanoic acid
CID 24825509
N-[(4-ethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline
CID 755971
4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline
CID 1017285
N-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]aniline
CID 9836953
Phenyl-[4-(3-piperidin-1-yl-propoxy)-benzyl]-amine
CID 9945134
Phenyl-[4-(2-pyrrolidin-1-yl-ethoxy)-benzyl]-amine
CID 10637703
4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline
CID 45485177
N,N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine
CID 57401389
4-{[4-(Benzyloxy)benzyl]amino}phenol
CID 833994
[2-(4-Methoxy-phenyl)-ethyl]-p-tolyl-amine
CID 686951

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenylmethoxyphenyl)methyl]-4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]aniline?
The IUPAC name of N-[(4-phenylmethoxyphenyl)methyl]-4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]aniline (CID 6480605) is N-[(4-phenylmethoxyphenyl)methyl]-4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]aniline.
What is the SMILES notation for N-[(4-phenylmethoxyphenyl)methyl]-4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]aniline?
The canonical SMILES for N-[(4-phenylmethoxyphenyl)methyl]-4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]aniline is c1ccc(COc2ccc(CNCCc3ccc(NCc4ccc(OCc5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[(4-phenylmethoxyphenyl)methyl]-4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]aniline?
The InChIKey is KPZUWIISEVYLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O2/c1-3-7-32(8-4-1)27-39-35-19-13-30(14-20-35)25-37-24-23-29-11-17-34(18-12-29)38-26-31-15-21-36(22-16-31)40-28-33-9-5-2-6-10-33/h1-22,37-38H,23-28H2.
What are the key properties of N-[(4-phenylmethoxyphenyl)methyl]-4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]aniline?
N-[(4-phenylmethoxyphenyl)methyl]-4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]aniline has a molecular weight of 528.70 g/mol, XLogP of 7.79, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenylmethoxyphenyl)methyl]-4-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]aniline is sourced from PubChem (CID 6480605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).