1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride

C11H15BrClNO2 — CID 170889163

IUPAC1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride
SMILESCCC(N)Cc1c(Br)ccc2c1OCO2.Cl
InChIInChI=1S/C11H14BrNO2.ClH/c1-2-7(13)5-8-9(12)3-4-10-11(8)15-6-14-10;/h3-4,7H,2,5-6,13H2,1H3;1H
InChIKeyIOWOQAMLRNCWDK-UHFFFAOYSA-N
MW308.60 g/mol
LogP2.88
Rot. Bonds3

About 1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride

1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride (PubChem CID 170889163) has the molecular formula C11H15BrClNO2 and a molecular weight of 308.60 g/mol. Its IUPAC name is 1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride
PubChem CID170889163
Molecular FormulaC11H15BrClNO2
Molecular Weight308.60 g/mol
Exact Mass307.00
IUPAC Name1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride
SMILESCCC(N)Cc1c(Br)ccc2c1OCO2.Cl
InChIInChI=1S/C11H14BrNO2.ClH/c1-2-7(13)5-8-9(12)3-4-10-11(8)15-6-14-10;/h3-4,7H,2,5-6,13H2,1H3;1H
InChIKeyIOWOQAMLRNCWDK-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
5-bromo-4-(nitrosomethyl)-1,3-benzodioxole
CID 91808152
1-(4-propyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 22214795
[1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate
CID 68548890
1-[5-(2-aminobutyl)thiophen-2-yl]butan-2-amine;hydrochloride
CID 170888988
5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393141
(1R)-1-(1,3-benzodioxol-4-yl)propan-1-amine;hydrochloride
CID 171205176
ethyl 5-bromo-1,3-benzodioxole-4-carboxylate
CID 131589797
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
1-(1,3-benzodioxol-4-yl)propan-1-amine
CID 55283444
2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine
CID 117456926
1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanamine
CID 117298689

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride?
The IUPAC name of 1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride (CID 170889163) is 1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride.
What is the SMILES notation for 1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride?
The canonical SMILES for 1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride is CCC(N)Cc1c(Br)ccc2c1OCO2.Cl.
What is the InChIKey of 1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride?
The InChIKey is IOWOQAMLRNCWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2.ClH/c1-2-7(13)5-8-9(12)3-4-10-11(8)15-6-14-10;/h3-4,7H,2,5-6,13H2,1H3;1H.
What are the key properties of 1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride?
1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride has a molecular weight of 308.60 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride is sourced from PubChem (CID 170889163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).