(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride

C13H20ClNO4 — CID 171271916

IUPAC(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1cc(OC)c2c(c1)OCO2.Cl
InChIInChI=1S/C13H19NO4.ClH/c1-3-4-9(15)12(14)8-5-10(16-2)13-11(6-8)17-7-18-13;/h5-6,9,12,15H,3-4,7,14H2,1-2H3;1H/t9-,12+;/m1./s1
InChIKeyQFXXLZDSVLDPCA-KATIXKQHSA-N
MW289.76 g/mol
LogP2.01
Rot. Bonds5

About (1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride (PubChem CID 171271916) has the molecular formula C13H20ClNO4 and a molecular weight of 289.76 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
PubChem CID171271916
Molecular FormulaC13H20ClNO4
Molecular Weight289.76 g/mol
Exact Mass289.11
IUPAC Name(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1cc(OC)c2c(c1)OCO2.Cl
InChIInChI=1S/C13H19NO4.ClH/c1-3-4-9(15)12(14)8-5-10(16-2)13-11(6-8)17-7-18-13;/h5-6,9,12,15H,3-4,7,14H2,1-2H3;1H/t9-,12+;/m1./s1
InChIKeyQFXXLZDSVLDPCA-KATIXKQHSA-N
XLogP2.01
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;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

(1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
CID 171266258
1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
CID 113480948
(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 171271899
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
(1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171162200
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171160851
ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171251884
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 171236136
ethyl (3R)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 171245150
methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
CID 54020077

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride (CID 171271916) is (1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride is CCC[C@@H](O)[C@@H](N)c1cc(OC)c2c(c1)OCO2.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride?
The InChIKey is QFXXLZDSVLDPCA-KATIXKQHSA-N. The full InChI is InChI=1S/C13H19NO4.ClH/c1-3-4-9(15)12(14)8-5-10(16-2)13-11(6-8)17-7-18-13;/h5-6,9,12,15H,3-4,7,14H2,1-2H3;1H/t9-,12+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride has a molecular weight of 289.76 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride is sourced from PubChem (CID 171271916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).