(1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol

C21H27NO4 — CID 171271013

IUPAC(1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol
SMILESCOc1cc(OCc2ccccc2)c([C@H](N)[C@H](O)C2CCC2)cc1OC
InChIInChI=1S/C21H27NO4/c1-24-18-11-16(20(22)21(23)15-9-6-10-15)17(12-19(18)25-2)26-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,15,20-21,23H,6,9-10,13,22H2,1-2H3/t20-,21+/m0/s1
InChIKeyPGHBCGLASKPSGF-LEWJYISDSA-N
MW357.45 g/mol
LogP3.44
Rot. Bonds8

About (1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol

(1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol (PubChem CID 171271013) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol
PubChem CID171271013
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol
SMILESCOc1cc(OCc2ccccc2)c([C@H](N)[C@H](O)C2CCC2)cc1OC
InChIInChI=1S/C21H27NO4/c1-24-18-11-16(20(22)21(23)15-9-6-10-15)17(12-19(18)25-2)26-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,15,20-21,23H,6,9-10,13,22H2,1-2H3/t20-,21+/m0/s1
InChIKeyPGHBCGLASKPSGF-LEWJYISDSA-N
XLogP3.44
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol
CID 171265338
(1R,2S)-1-amino-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ol
CID 171265334
(S)-cyclopropyl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171233983
(1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171233973
(1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride
CID 171264858
(1S,2R)-2-amino-1-cyclopropyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol
CID 171264853
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171214367
(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214318
(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)propan-1-ol
CID 171214375
(S)-cyclopentyl-(3-methoxy-4-phenylmethoxyphenyl)methanamine
CID 171234171
(1R,2S)-2-amino-1-cyclopentyl-2-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanol;hydrochloride
CID 171271044
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171214333

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol?
The IUPAC name of (1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol (CID 171271013) is (1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol.
What is the SMILES notation for (1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol?
The canonical SMILES for (1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol is COc1cc(OCc2ccccc2)c([C@H](N)[C@H](O)C2CCC2)cc1OC.
What is the InChIKey of (1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol?
The InChIKey is PGHBCGLASKPSGF-LEWJYISDSA-N. The full InChI is InChI=1S/C21H27NO4/c1-24-18-11-16(20(22)21(23)15-9-6-10-15)17(12-19(18)25-2)26-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,15,20-21,23H,6,9-10,13,22H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol?
(1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol has a molecular weight of 357.45 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol is sourced from PubChem (CID 171271013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).