2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride

C13H20ClNO4 — CID 171263091

IUPAC2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)c([C@@H](N)[C@@H](O)C2CC2)c(OC)c1.Cl
InChIInChI=1S/C13H19NO4.ClH/c1-17-8-5-9(15)11(10(6-8)18-2)12(14)13(16)7-3-4-7;/h5-7,12-13,15-16H,3-4,14H2,1-2H3;1H/t12-,13+;/m1./s1
InChIKeyQZLKZWXFJCRMSG-KZCZEQIWSA-N
MW289.76 g/mol
LogP1.60
Rot. Bonds5

About 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride

2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride (PubChem CID 171263091) has the molecular formula C13H20ClNO4 and a molecular weight of 289.76 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride
PubChem CID171263091
Molecular FormulaC13H20ClNO4
Molecular Weight289.76 g/mol
Exact Mass289.11
IUPAC Name2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)c([C@@H](N)[C@@H](O)C2CC2)c(OC)c1.Cl
InChIInChI=1S/C13H19NO4.ClH/c1-17-8-5-9(15)11(10(6-8)18-2)12(14)13(16)7-3-4-7;/h5-7,12-13,15-16H,3-4,14H2,1-2H3;1H/t12-,13+;/m1./s1
InChIKeyQZLKZWXFJCRMSG-KZCZEQIWSA-N
XLogP1.60
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride 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

2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171242035
2-[(R)-amino(cyclohexyl)methyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207108
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171291535
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol
CID 171268775
2-[(R)-amino(piperidin-4-yl)methyl]-3,5-dimethoxyphenol
CID 171314427
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-3-methoxyphenol;hydrochloride
CID 171266126
2-cyclopropyl-1-(2,4,6-trimethoxyphenyl)propan-1-amine
CID 83154373
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207071
2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171313729
4-[(R)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride
CID 171202408
4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride
CID 171221960

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride?
The IUPAC name of 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride (CID 171263091) is 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride is COc1cc(O)c([C@@H](N)[C@@H](O)C2CC2)c(OC)c1.Cl.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride?
The InChIKey is QZLKZWXFJCRMSG-KZCZEQIWSA-N. The full InChI is InChI=1S/C13H19NO4.ClH/c1-17-8-5-9(15)11(10(6-8)18-2)12(14)13(16)7-3-4-7;/h5-7,12-13,15-16H,3-4,14H2,1-2H3;1H/t12-,13+;/m1./s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride?
2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride has a molecular weight of 289.76 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 171263091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).