(1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride

C21H28ClNO3 — CID 171264858

IUPAC(1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride
SMILESCOc1ccc([C@@H](N)[C@@H](O)C2CCCC2)cc1OCc1ccccc1.Cl
InChIInChI=1S/C21H27NO3.ClH/c1-24-18-12-11-17(20(22)21(23)16-9-5-6-10-16)13-19(18)25-14-15-7-3-2-4-8-15;/h2-4,7-8,11-13,16,20-21,23H,5-6,9-10,14,22H2,1H3;1H/t20-,21+;/m1./s1
InChIKeyNVXBXRMTJXQVRH-BHDTVMLSSA-N
MW377.91 g/mol
LogP4.25
Rot. Bonds7

About (1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride

(1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride (PubChem CID 171264858) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is (1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride
PubChem CID171264858
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Name(1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride
SMILESCOc1ccc([C@@H](N)[C@@H](O)C2CCCC2)cc1OCc1ccccc1.Cl
InChIInChI=1S/C21H27NO3.ClH/c1-24-18-12-11-17(20(22)21(23)16-9-5-6-10-16)13-19(18)25-14-15-7-3-2-4-8-15;/h2-4,7-8,11-13,16,20-21,23H,5-6,9-10,14,22H2,1H3;1H/t20-,21+;/m1./s1
InChIKeyNVXBXRMTJXQVRH-BHDTVMLSSA-N
XLogP4.25
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.91
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-2-amino-1-cyclopropyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol
CID 171264853
(R)-cyclohexyl-(4-methoxy-3-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171213011
(1R,2S)-2-amino-1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 171162193
(S)-cyclopentyl-(3-methoxy-4-phenylmethoxyphenyl)methanamine
CID 171234171
(1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol
CID 171271013
(1R,2S)-2-amino-1-cyclopentyl-2-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanol;hydrochloride
CID 171271044
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171212981
(1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol
CID 171265338
(1S,2R)-2-amino-1-cyclopentyl-2-(4-fluoro-3-methoxyphenyl)ethanol;hydrochloride
CID 171159905
(1R)-2,2-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171244475
(3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-ol;hydrochloride
CID 171213030
(S)-(4-methoxy-3-phenylmethoxyphenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171213015

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride?
The IUPAC name of (1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride (CID 171264858) is (1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride.
What is the SMILES notation for (1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride?
The canonical SMILES for (1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride is COc1ccc([C@@H](N)[C@@H](O)C2CCCC2)cc1OCc1ccccc1.Cl.
What is the InChIKey of (1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride?
The InChIKey is NVXBXRMTJXQVRH-BHDTVMLSSA-N. The full InChI is InChI=1S/C21H27NO3.ClH/c1-24-18-12-11-17(20(22)21(23)16-9-5-6-10-16)13-19(18)25-14-15-7-3-2-4-8-15;/h2-4,7-8,11-13,16,20-21,23H,5-6,9-10,14,22H2,1H3;1H/t20-,21+;/m1./s1.
What are the key properties of (1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride?
(1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride has a molecular weight of 377.91 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride is sourced from PubChem (CID 171264858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).