1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine

C29H34N2O2 — CID 172524387

IUPAC1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine
SMILESCCc1ccccc1OCc1cc(-c2cccc(C(C)N)c2)cc(N2CCOC3(CC3)C2)c1
InChIInChI=1S/C29H34N2O2/c1-3-23-7-4-5-10-28(23)32-19-22-15-26(25-9-6-8-24(17-25)21(2)30)18-27(16-22)31-13-14-33-29(20-31)11-12-29/h4-10,15-18,21H,3,11-14,19-20,30H2,1-2H3
InChIKeyCACWEFQBABDXEG-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.88
Rot. Bonds7

About 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine

1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine (PubChem CID 172524387) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine
PubChem CID172524387
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine
SMILESCCc1ccccc1OCc1cc(-c2cccc(C(C)N)c2)cc(N2CCOC3(CC3)C2)c1
InChIInChI=1S/C29H34N2O2/c1-3-23-7-4-5-10-28(23)32-19-22-15-26(25-9-6-8-24(17-25)21(2)30)18-27(16-22)31-13-14-33-29(20-31)11-12-29/h4-10,15-18,21H,3,11-14,19-20,30H2,1-2H3
InChIKeyCACWEFQBABDXEG-UHFFFAOYSA-N
XLogP5.88
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid
CID 171852913
[2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524562
2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid
CID 171852912
2-[2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid
CID 171852928
methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
CID 172524489
1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine
CID 172524515
[3-[3-(2-azaspiro[4.4]nonan-2-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine
CID 172524370
[2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524544
[2-[[3-[3-[(1R)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524540
[2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524321
[3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine
CID 172524604
methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
CID 172524608

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine?
The IUPAC name of 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine (CID 172524387) is 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine.
What is the SMILES notation for 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine?
The canonical SMILES for 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine is CCc1ccccc1OCc1cc(-c2cccc(C(C)N)c2)cc(N2CCOC3(CC3)C2)c1.
What is the InChIKey of 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine?
The InChIKey is CACWEFQBABDXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-3-23-7-4-5-10-28(23)32-19-22-15-26(25-9-6-8-24(17-25)21(2)30)18-27(16-22)31-13-14-33-29(20-31)11-12-29/h4-10,15-18,21H,3,11-14,19-20,30H2,1-2H3.
What are the key properties of 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine?
1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine has a molecular weight of 442.60 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine is sourced from PubChem (CID 172524387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).