(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride

C13H20ClNO3 — CID 171264923

IUPAC(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
SMILESCCC(C)[C@H](O)[C@H](N)c1cccc2c1OCO2.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-3-8(2)12(15)11(14)9-5-4-6-10-13(9)17-7-16-10;/h4-6,8,11-12,15H,3,7,14H2,1-2H3;1H/t8?,11-,12+;/m1./s1
InChIKeyCMUAKMJBFLSRCX-ZIFLXJACSA-N
MW273.76 g/mol
LogP2.24
Rot. Bonds4

About (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride (PubChem CID 171264923) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
PubChem CID171264923
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
SMILESCCC(C)[C@H](O)[C@H](N)c1cccc2c1OCO2.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-3-8(2)12(15)11(14)9-5-4-6-10-13(9)17-7-16-10;/h4-6,8,11-12,15H,3,7,14H2,1-2H3;1H/t8?,11-,12+;/m1./s1
InChIKeyCMUAKMJBFLSRCX-ZIFLXJACSA-N
XLogP2.24
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-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)-1-(1,3-benzodioxol-4-yl)propan-1-amine;hydrochloride
CID 171205176
1-(1,3-benzodioxol-4-yl)propan-1-amine
CID 55283444
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
CID 171244023
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride
CID 171264931
(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine
CID 130692389
(2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol
CID 171270594
(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
CID 171224743
(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol
CID 131279088
3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine
CID 67852886
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol
CID 171266670

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride (CID 171264923) is (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride is CCC(C)[C@H](O)[C@H](N)c1cccc2c1OCO2.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride?
The InChIKey is CMUAKMJBFLSRCX-ZIFLXJACSA-N. The full InChI is InChI=1S/C13H19NO3.ClH/c1-3-8(2)12(15)11(14)9-5-4-6-10-13(9)17-7-16-10;/h4-6,8,11-12,15H,3,7,14H2,1-2H3;1H/t8?,11-,12+;/m1./s1.
What are the key properties of (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride has a molecular weight of 273.76 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride is sourced from PubChem (CID 171264923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).