(1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride

C12H17BrClNO3 — CID 171270624

IUPAC(1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@@H](O)[C@@H](N)c1cc2c(cc1Br)OCO2.Cl
InChIInChI=1S/C12H16BrNO3.ClH/c1-6(2)12(15)11(14)7-3-9-10(4-8(7)13)17-5-16-9;/h3-4,6,11-12,15H,5,14H2,1-2H3;1H/t11-,12+;/m0./s1
InChIKeyGFCPSYQHCAJELC-ZVWHLABXSA-N
MW338.63 g/mol
LogP2.62
Rot. Bonds3

About (1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride (PubChem CID 171270624) has the molecular formula C12H17BrClNO3 and a molecular weight of 338.63 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
PubChem CID171270624
Molecular FormulaC12H17BrClNO3
Molecular Weight338.63 g/mol
Exact Mass337.01
IUPAC Name(1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@@H](O)[C@@H](N)c1cc2c(cc1Br)OCO2.Cl
InChIInChI=1S/C12H16BrNO3.ClH/c1-6(2)12(15)11(14)7-3-9-10(4-8(7)13)17-5-16-9;/h3-4,6,11-12,15H,5,14H2,1-2H3;1H/t11-,12+;/m0./s1
InChIKeyGFCPSYQHCAJELC-ZVWHLABXSA-N
XLogP2.62
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.63
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
CID 171213180
(3R)-3-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 171213217
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171250775
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171232792
methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 105426519
(6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine
CID 3979653
2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117439384
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 131174604
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 130699884
(1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol
CID 131392240
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312640
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride
CID 171213193

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride (CID 171270624) is (1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride is CC(C)[C@@H](O)[C@@H](N)c1cc2c(cc1Br)OCO2.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride?
The InChIKey is GFCPSYQHCAJELC-ZVWHLABXSA-N. The full InChI is InChI=1S/C12H16BrNO3.ClH/c1-6(2)12(15)11(14)7-3-9-10(4-8(7)13)17-5-16-9;/h3-4,6,11-12,15H,5,14H2,1-2H3;1H/t11-,12+;/m0./s1.
What are the key properties of (1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride has a molecular weight of 338.63 g/mol, XLogP of 2.62, 3 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-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171270624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).