N-(1,2-diphenylethyl)-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline

C31H40N2O — CID 162415965

IUPACN-(1,2-diphenylethyl)-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline
SMILESCC(C)COCC(CN(c1ccccc1)C(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C31H40N2O/c1-26(2)24-34-25-30(32-20-12-13-21-32)23-33(29-18-10-5-11-19-29)31(28-16-8-4-9-17-28)22-27-14-6-3-7-15-27/h3-11,14-19,26,30-31H,12-13,20-25H2,1-2H3
InChIKeyJMPYCMWVIIIIRM-UHFFFAOYSA-N
MW456.67 g/mol
LogP6.61
Rot. Bonds12

About N-(1,2-diphenylethyl)-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline

N-(1,2-diphenylethyl)-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline (PubChem CID 162415965) has the molecular formula C31H40N2O and a molecular weight of 456.67 g/mol. Its IUPAC name is N-(1,2-diphenylethyl)-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline.

Molecular Properties

Compound NameN-(1,2-diphenylethyl)-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline
PubChem CID162415965
Molecular FormulaC31H40N2O
Molecular Weight456.67 g/mol
Exact Mass456.31
IUPAC NameN-(1,2-diphenylethyl)-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline
SMILESCC(C)COCC(CN(c1ccccc1)C(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C31H40N2O/c1-26(2)24-34-25-30(32-20-12-13-21-32)23-33(29-18-10-5-11-19-29)31(28-16-8-4-9-17-28)22-27-14-6-3-7-15-27/h3-11,14-19,26,30-31H,12-13,20-25H2,1-2H3
InChIKeyJMPYCMWVIIIIRM-UHFFFAOYSA-N
XLogP6.61
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-diphenylethyl)-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline?
The IUPAC name of N-(1,2-diphenylethyl)-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline (CID 162415965) is N-(1,2-diphenylethyl)-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline.
What is the SMILES notation for N-(1,2-diphenylethyl)-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline?
The canonical SMILES for N-(1,2-diphenylethyl)-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline is CC(C)COCC(CN(c1ccccc1)C(Cc1ccccc1)c1ccccc1)N1CCCC1.
What is the InChIKey of N-(1,2-diphenylethyl)-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline?
The InChIKey is JMPYCMWVIIIIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O/c1-26(2)24-34-25-30(32-20-12-13-21-32)23-33(29-18-10-5-11-19-29)31(28-16-8-4-9-17-28)22-27-14-6-3-7-15-27/h3-11,14-19,26,30-31H,12-13,20-25H2,1-2H3.
What are the key properties of N-(1,2-diphenylethyl)-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline?
N-(1,2-diphenylethyl)-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline has a molecular weight of 456.67 g/mol, XLogP of 6.61, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-diphenylethyl)-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline is sourced from PubChem (CID 162415965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).