1-(1-amino-2-benzylazetidin-2-yl)-3-(4-phenylmethoxyphenoxy)propan-2-ol

C26H30N2O3 — CID 141048673

IUPAC1-(1-amino-2-benzylazetidin-2-yl)-3-(4-phenylmethoxyphenoxy)propan-2-ol
SMILESNN1CCC1(Cc1ccccc1)CC(O)COc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H30N2O3/c27-28-16-15-26(28,17-21-7-3-1-4-8-21)18-23(29)20-31-25-13-11-24(12-14-25)30-19-22-9-5-2-6-10-22/h1-14,23,29H,15-20,27H2
InChIKeyJXZUTQLCFPLJGT-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.96
Rot. Bonds10

About 1-(1-amino-2-benzylazetidin-2-yl)-3-(4-phenylmethoxyphenoxy)propan-2-ol

1-(1-amino-2-benzylazetidin-2-yl)-3-(4-phenylmethoxyphenoxy)propan-2-ol (PubChem CID 141048673) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-(1-amino-2-benzylazetidin-2-yl)-3-(4-phenylmethoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1-amino-2-benzylazetidin-2-yl)-3-(4-phenylmethoxyphenoxy)propan-2-ol
PubChem CID141048673
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name1-(1-amino-2-benzylazetidin-2-yl)-3-(4-phenylmethoxyphenoxy)propan-2-ol
SMILESNN1CCC1(Cc1ccccc1)CC(O)COc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H30N2O3/c27-28-16-15-26(28,17-21-7-3-1-4-8-21)18-23(29)20-31-25-13-11-24(12-14-25)30-19-22-9-5-2-6-10-22/h1-14,23,29H,15-20,27H2
InChIKeyJXZUTQLCFPLJGT-UHFFFAOYSA-N
XLogP3.96
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
(2R)-1-(diethylamino)-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 7157614
1-(4-phenylmethoxyphenyl)cyclopropan-1-ol
CID 130577384
(2R)-3-(3-phenylmethoxyphenoxy)propane-1,2-diol
CID 129362160
(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol
CID 67905868
3-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 19868595
1-amino-2-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 70474392
N-[(5R)-5-hydroxy-6-(4-phenylmethoxyphenoxy)hexyl]piperidine-1-carboxamide
CID 159485143
4-phenylmethoxyaniline
CID 159966727
(2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol
CID 130242612
2,3-dihydroxypropyl 4-phenylmethoxybenzoate
CID 71423626
4-phenylmethoxybenzoic acid
CID 68896574

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-2-benzylazetidin-2-yl)-3-(4-phenylmethoxyphenoxy)propan-2-ol?
The IUPAC name of 1-(1-amino-2-benzylazetidin-2-yl)-3-(4-phenylmethoxyphenoxy)propan-2-ol (CID 141048673) is 1-(1-amino-2-benzylazetidin-2-yl)-3-(4-phenylmethoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-(1-amino-2-benzylazetidin-2-yl)-3-(4-phenylmethoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-(1-amino-2-benzylazetidin-2-yl)-3-(4-phenylmethoxyphenoxy)propan-2-ol is NN1CCC1(Cc1ccccc1)CC(O)COc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(1-amino-2-benzylazetidin-2-yl)-3-(4-phenylmethoxyphenoxy)propan-2-ol?
The InChIKey is JXZUTQLCFPLJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c27-28-16-15-26(28,17-21-7-3-1-4-8-21)18-23(29)20-31-25-13-11-24(12-14-25)30-19-22-9-5-2-6-10-22/h1-14,23,29H,15-20,27H2.
What are the key properties of 1-(1-amino-2-benzylazetidin-2-yl)-3-(4-phenylmethoxyphenoxy)propan-2-ol?
1-(1-amino-2-benzylazetidin-2-yl)-3-(4-phenylmethoxyphenoxy)propan-2-ol has a molecular weight of 418.54 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-2-benzylazetidin-2-yl)-3-(4-phenylmethoxyphenoxy)propan-2-ol is sourced from PubChem (CID 141048673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).