1-(4-ethylphenyl)-N-[[2-[[2-[[(4-ethylphenyl)methylamino]methyl]phenyl]-(4-methoxyphenyl)methyl]phenyl]methyl]methanamine

C40H44N2O — CID 20537720

IUPAC1-(4-ethylphenyl)-N-[[2-[[2-[[(4-ethylphenyl)methylamino]methyl]phenyl]-(4-methoxyphenyl)methyl]phenyl]methyl]methanamine
SMILESCCc1ccc(CNCc2ccccc2C(c2ccc(OC)cc2)c2ccccc2CNCc2ccc(CC)cc2)cc1
InChIInChI=1S/C40H44N2O/c1-4-30-14-18-32(19-15-30)26-41-28-35-10-6-8-12-38(35)40(34-22-24-37(43-3)25-23-34)39-13-9-7-11-36(39)29-42-27-33-20-16-31(5-2)17-21-33/h6-25,40-42H,4-5,26-29H2,1-3H3
InChIKeyDFENPMOPIBWEJT-UHFFFAOYSA-N
MW568.81 g/mol
LogP8.58
Rot. Bonds14

About 1-(4-ethylphenyl)-N-[[2-[[2-[[(4-ethylphenyl)methylamino]methyl]phenyl]-(4-methoxyphenyl)methyl]phenyl]methyl]methanamine

1-(4-ethylphenyl)-N-[[2-[[2-[[(4-ethylphenyl)methylamino]methyl]phenyl]-(4-methoxyphenyl)methyl]phenyl]methyl]methanamine (PubChem CID 20537720) has the molecular formula C40H44N2O and a molecular weight of 568.81 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-N-[[2-[[2-[[(4-ethylphenyl)methylamino]methyl]phenyl]-(4-methoxyphenyl)methyl]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-N-[[2-[[2-[[(4-ethylphenyl)methylamino]methyl]phenyl]-(4-methoxyphenyl)methyl]phenyl]methyl]methanamine
PubChem CID20537720
Molecular FormulaC40H44N2O
Molecular Weight568.81 g/mol
Exact Mass568.35
IUPAC Name1-(4-ethylphenyl)-N-[[2-[[2-[[(4-ethylphenyl)methylamino]methyl]phenyl]-(4-methoxyphenyl)methyl]phenyl]methyl]methanamine
SMILESCCc1ccc(CNCc2ccccc2C(c2ccc(OC)cc2)c2ccccc2CNCc2ccc(CC)cc2)cc1
InChIInChI=1S/C40H44N2O/c1-4-30-14-18-32(19-15-30)26-41-28-35-10-6-8-12-38(35)40(34-22-24-37(43-3)25-23-34)39-13-9-7-11-36(39)29-42-27-33-20-16-31(5-2)17-21-33/h6-25,40-42H,4-5,26-29H2,1-3H3
InChIKeyDFENPMOPIBWEJT-UHFFFAOYSA-N
XLogP8.58
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-N-[[2-[[2-[[(4-ethylphenyl)methylamino]methyl]phenyl]-(4-methoxyphenyl)methyl]phenyl]methyl]methanamine?
The IUPAC name of 1-(4-ethylphenyl)-N-[[2-[[2-[[(4-ethylphenyl)methylamino]methyl]phenyl]-(4-methoxyphenyl)methyl]phenyl]methyl]methanamine (CID 20537720) is 1-(4-ethylphenyl)-N-[[2-[[2-[[(4-ethylphenyl)methylamino]methyl]phenyl]-(4-methoxyphenyl)methyl]phenyl]methyl]methanamine.
What is the SMILES notation for 1-(4-ethylphenyl)-N-[[2-[[2-[[(4-ethylphenyl)methylamino]methyl]phenyl]-(4-methoxyphenyl)methyl]phenyl]methyl]methanamine?
The canonical SMILES for 1-(4-ethylphenyl)-N-[[2-[[2-[[(4-ethylphenyl)methylamino]methyl]phenyl]-(4-methoxyphenyl)methyl]phenyl]methyl]methanamine is CCc1ccc(CNCc2ccccc2C(c2ccc(OC)cc2)c2ccccc2CNCc2ccc(CC)cc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-N-[[2-[[2-[[(4-ethylphenyl)methylamino]methyl]phenyl]-(4-methoxyphenyl)methyl]phenyl]methyl]methanamine?
The InChIKey is DFENPMOPIBWEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O/c1-4-30-14-18-32(19-15-30)26-41-28-35-10-6-8-12-38(35)40(34-22-24-37(43-3)25-23-34)39-13-9-7-11-36(39)29-42-27-33-20-16-31(5-2)17-21-33/h6-25,40-42H,4-5,26-29H2,1-3H3.
What are the key properties of 1-(4-ethylphenyl)-N-[[2-[[2-[[(4-ethylphenyl)methylamino]methyl]phenyl]-(4-methoxyphenyl)methyl]phenyl]methyl]methanamine?
1-(4-ethylphenyl)-N-[[2-[[2-[[(4-ethylphenyl)methylamino]methyl]phenyl]-(4-methoxyphenyl)methyl]phenyl]methyl]methanamine has a molecular weight of 568.81 g/mol, XLogP of 8.58, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-N-[[2-[[2-[[(4-ethylphenyl)methylamino]methyl]phenyl]-(4-methoxyphenyl)methyl]phenyl]methyl]methanamine is sourced from PubChem (CID 20537720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).