3-[4-(2-aminoethoxy)phenyl]-4-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]phenol

C28H34N2O2 — CID 70096070

IUPAC3-[4-(2-aminoethoxy)phenyl]-4-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]phenol
SMILESCc1cc(Cc2ccc(O)cc2-c2ccc(OCCN)cc2)ccc1CCN1CCCC1
InChIInChI=1S/C28H34N2O2/c1-21-18-22(4-5-23(21)12-16-30-14-2-3-15-30)19-25-6-9-26(31)20-28(25)24-7-10-27(11-8-24)32-17-13-29/h4-11,18,20,31H,2-3,12-17,19,29H2,1H3
InChIKeyCSTKXRDMPWDDNM-UHFFFAOYSA-N
MW430.59 g/mol
LogP4.93
Rot. Bonds9

About 3-[4-(2-aminoethoxy)phenyl]-4-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]phenol

3-[4-(2-aminoethoxy)phenyl]-4-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]phenol (PubChem CID 70096070) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 3-[4-(2-aminoethoxy)phenyl]-4-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]phenol.

Molecular Properties

Compound Name3-[4-(2-aminoethoxy)phenyl]-4-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]phenol
PubChem CID70096070
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name3-[4-(2-aminoethoxy)phenyl]-4-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]phenol
SMILESCc1cc(Cc2ccc(O)cc2-c2ccc(OCCN)cc2)ccc1CCN1CCCC1
InChIInChI=1S/C28H34N2O2/c1-21-18-22(4-5-23(21)12-16-30-14-2-3-15-30)19-25-6-9-26(31)20-28(25)24-7-10-27(11-8-24)32-17-13-29/h4-11,18,20,31H,2-3,12-17,19,29H2,1H3
InChIKeyCSTKXRDMPWDDNM-UHFFFAOYSA-N
XLogP4.93
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethoxy)phenyl]-4-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]phenol?
The IUPAC name of 3-[4-(2-aminoethoxy)phenyl]-4-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]phenol (CID 70096070) is 3-[4-(2-aminoethoxy)phenyl]-4-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]phenol.
What is the SMILES notation for 3-[4-(2-aminoethoxy)phenyl]-4-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]phenol?
The canonical SMILES for 3-[4-(2-aminoethoxy)phenyl]-4-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]phenol is Cc1cc(Cc2ccc(O)cc2-c2ccc(OCCN)cc2)ccc1CCN1CCCC1.
What is the InChIKey of 3-[4-(2-aminoethoxy)phenyl]-4-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]phenol?
The InChIKey is CSTKXRDMPWDDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-21-18-22(4-5-23(21)12-16-30-14-2-3-15-30)19-25-6-9-26(31)20-28(25)24-7-10-27(11-8-24)32-17-13-29/h4-11,18,20,31H,2-3,12-17,19,29H2,1H3.
What are the key properties of 3-[4-(2-aminoethoxy)phenyl]-4-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]phenol?
3-[4-(2-aminoethoxy)phenyl]-4-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]phenol has a molecular weight of 430.59 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethoxy)phenyl]-4-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]phenol is sourced from PubChem (CID 70096070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).