(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride

C14H22ClNO3 — CID 171268724

IUPAC(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-3-9(2)14(16)13(15)10-4-5-11-12(8-10)18-7-6-17-11;/h4-5,8-9,13-14,16H,3,6-7,15H2,1-2H3;1H/t9?,13-,14+;/m0./s1
InChIKeyNUBXCAPNJVZBLZ-ZIEGRJCFSA-N
MW287.79 g/mol
LogP2.29
Rot. Bonds4

About (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride (PubChem CID 171268724) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride
PubChem CID171268724
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Name(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-3-9(2)14(16)13(15)10-4-5-11-12(8-10)18-7-6-17-11;/h4-5,8-9,13-14,16H,3,6-7,15H2,1-2H3;1H/t9?,13-,14+;/m0./s1
InChIKeyNUBXCAPNJVZBLZ-ZIEGRJCFSA-N
XLogP2.29
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride with MolForge

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Related Compounds

(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol
CID 171268725
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol
CID 82080447
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine
CID 116715045
(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylbutan-1-amine;hydrochloride
CID 171202505
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol
CID 122470622
1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylbutan-1-amine
CID 43198449
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66290653
(2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride
CID 119270832
(2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol
CID 171263046
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61098077

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride (CID 171268724) is (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride is CCC(C)[C@@H](O)[C@@H](N)c1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride?
The InChIKey is NUBXCAPNJVZBLZ-ZIEGRJCFSA-N. The full InChI is InChI=1S/C14H21NO3.ClH/c1-3-9(2)14(16)13(15)10-4-5-11-12(8-10)18-7-6-17-11;/h4-5,8-9,13-14,16H,3,6-7,15H2,1-2H3;1H/t9?,13-,14+;/m0./s1.
What are the key properties of (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride has a molecular weight of 287.79 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride is sourced from PubChem (CID 171268724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).