[3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine

C29H34N2O — CID 172524604

IUPAC[3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine
SMILESCCc1ccccc1OCc1cc(-c2cccc(CN)c2)cc(N2CC3CCC(C3)C2)c1
InChIInChI=1S/C29H34N2O/c1-2-25-7-3-4-9-29(25)32-20-24-14-27(26-8-5-6-21(13-26)17-30)16-28(15-24)31-18-22-10-11-23(12-22)19-31/h3-9,13-16,22-23H,2,10-12,17-20,30H2,1H3
InChIKeyWBHIPHRQUOKOPL-UHFFFAOYSA-N
MW426.60 g/mol
LogP6.19
Rot. Bonds7

About [3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine

[3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine (PubChem CID 172524604) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is [3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine
PubChem CID172524604
Molecular FormulaC29H34N2O
Molecular Weight426.60 g/mol
Exact Mass426.27
IUPAC Name[3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine
SMILESCCc1ccccc1OCc1cc(-c2cccc(CN)c2)cc(N2CC3CCC(C3)C2)c1
InChIInChI=1S/C29H34N2O/c1-2-25-7-3-4-9-29(25)32-20-24-14-27(26-8-5-6-21(13-26)17-30)16-28(15-24)31-18-22-10-11-23(12-22)19-31/h3-9,13-16,22-23H,2,10-12,17-20,30H2,1H3
InChIKeyWBHIPHRQUOKOPL-UHFFFAOYSA-N
XLogP6.19
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine with MolForge

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Related Compounds

[3-[3-(2-azaspiro[4.4]nonan-2-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine
CID 172524370
2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid
CID 172524455
2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]methoxy]phenyl]acetic acid;ethanol
CID 144778131
2-[2-[[3-[3-(aminomethyl)phenyl]-5-(ethylamino)phenyl]methoxy]phenyl]acetaldehyde
CID 144778103
[3-(3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
CID 84670926
1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine
CID 172524387
2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 144778291
[2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate
CID 172524566
[3-[(2-ethylphenoxy)methyl]-4-fluorophenyl]methanamine
CID 43364228
methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate
CID 172524443
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-phenylindol-6-yl]methoxy]phenyl]acetate
CID 139561271
2-[2-[[4-[3-(aminomethyl)phenyl]-1-phenylindol-6-yl]methoxy]phenyl]acetic acid
CID 139560373

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine?
The IUPAC name of [3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine (CID 172524604) is [3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine.
What is the SMILES notation for [3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine?
The canonical SMILES for [3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine is CCc1ccccc1OCc1cc(-c2cccc(CN)c2)cc(N2CC3CCC(C3)C2)c1.
What is the InChIKey of [3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine?
The InChIKey is WBHIPHRQUOKOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O/c1-2-25-7-3-4-9-29(25)32-20-24-14-27(26-8-5-6-21(13-26)17-30)16-28(15-24)31-18-22-10-11-23(12-22)19-31/h3-9,13-16,22-23H,2,10-12,17-20,30H2,1H3.
What are the key properties of [3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine?
[3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine has a molecular weight of 426.60 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine is sourced from PubChem (CID 172524604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).