1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine

C29H36N2O2 — CID 135164809

IUPAC1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine
SMILESCC(C)(C)c1ccc(COc2cc(CNCC3CNC3)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C29H36N2O2/c1-29(2,3)26-11-9-23(10-12-26)21-33-28-14-24(16-30-17-25-18-31-19-25)13-27(15-28)32-20-22-7-5-4-6-8-22/h4-15,25,30-31H,16-21H2,1-3H3
InChIKeyCEWUIYRRKQWCRS-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.45
Rot. Bonds10

About 1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine

1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine (PubChem CID 135164809) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine
PubChem CID135164809
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine
SMILESCC(C)(C)c1ccc(COc2cc(CNCC3CNC3)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C29H36N2O2/c1-29(2,3)26-11-9-23(10-12-26)21-33-28-14-24(16-30-17-25-18-31-19-25)13-27(15-28)32-20-22-7-5-4-6-8-22/h4-15,25,30-31H,16-21H2,1-3H3
InChIKeyCEWUIYRRKQWCRS-UHFFFAOYSA-N
XLogP5.45
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine with MolForge

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Related Compounds

1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine
CID 135174192
N-[[3-[(4-iodophenyl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
CID 135164752
N-benzyl-1-(5-methylpiperidin-3-yl)methanamine
CID 130854883
N-[(4-tert-butylphenyl)methyl]-1-cyclopentylmethanamine
CID 43317309
1-(azetidin-3-yl)-N-[[3-[(5-methyl-1,2-oxazol-3-yl)methoxy]-5-prop-2-enoxyphenyl]methyl]methanamine
CID 135164915
1-(4-tert-butylphenyl)-N-[[3-(2-phenylethoxy)phenyl]methyl]methanamine
CID 54804574
1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine
CID 135164649
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride
CID 17151664
1-(azetidin-3-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 115207473
1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine
CID 54804575
4-[[(4-methoxy-3-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962110
3-[(4-tert-butylphenyl)methoxy]-5-(hydroxymethyl)phenol
CID 101207534

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine?
The IUPAC name of 1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine (CID 135164809) is 1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine.
What is the SMILES notation for 1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine?
The canonical SMILES for 1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine is CC(C)(C)c1ccc(COc2cc(CNCC3CNC3)cc(OCc3ccccc3)c2)cc1.
What is the InChIKey of 1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine?
The InChIKey is CEWUIYRRKQWCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-29(2,3)26-11-9-23(10-12-26)21-33-28-14-24(16-30-17-25-18-31-19-25)13-27(15-28)32-20-22-7-5-4-6-8-22/h4-15,25,30-31H,16-21H2,1-3H3.
What are the key properties of 1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine?
1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine has a molecular weight of 444.62 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine is sourced from PubChem (CID 135164809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).