(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride

C11H15BrClNO2 — CID 171213180

IUPAC(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
SMILESCCC[C@@H](N)c1cc2c(cc1Br)OCO2.Cl
InChIInChI=1S/C11H14BrNO2.ClH/c1-2-3-9(13)7-4-10-11(5-8(7)12)15-6-14-10;/h4-5,9H,2-3,6,13H2,1H3;1H/t9-;/m1./s1
InChIKeyXMLXHUJYHPSHNS-SBSPUUFOSA-N
MW308.60 g/mol
LogP3.40
Rot. Bonds3

About (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride

(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride (PubChem CID 171213180) has the molecular formula C11H15BrClNO2 and a molecular weight of 308.60 g/mol. Its IUPAC name is (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
PubChem CID171213180
Molecular FormulaC11H15BrClNO2
Molecular Weight308.60 g/mol
Exact Mass307.00
IUPAC Name(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
SMILESCCC[C@@H](N)c1cc2c(cc1Br)OCO2.Cl
InChIInChI=1S/C11H14BrNO2.ClH/c1-2-3-9(13)7-4-10-11(5-8(7)12)15-6-14-10;/h4-5,9H,2-3,6,13H2,1H3;1H/t9-;/m1./s1
InChIKeyXMLXHUJYHPSHNS-SBSPUUFOSA-N
XLogP3.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.60
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)hexan-1-amine
CID 171213184
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butan-1-amine
CID 43152851
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171232792
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride
CID 171213193
(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)pentane-1,5-diamine;hydrochloride
CID 171232796
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171213192
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 131344781
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride
CID 171215133
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171250775

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride (CID 171213180) is (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride is CCC[C@@H](N)c1cc2c(cc1Br)OCO2.Cl.
What is the InChIKey of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride?
The InChIKey is XMLXHUJYHPSHNS-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H14BrNO2.ClH/c1-2-3-9(13)7-4-10-11(5-8(7)12)15-6-14-10;/h4-5,9H,2-3,6,13H2,1H3;1H/t9-;/m1./s1.
What are the key properties of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride?
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride has a molecular weight of 308.60 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171213180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).