(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine

C11H12BrNO2 — CID 131344781

IUPAC(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
SMILESC=CC[C@@H](N)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H12BrNO2/c1-2-3-9(13)7-4-10-11(5-8(7)12)15-6-14-10/h2,4-5,9H,1,3,6,13H2/t9-/m1/s1
InChIKeyIONIPLIVRDAKRO-SECBINFHSA-N
MW270.13 g/mol
LogP2.75
Rot. Bonds3

About (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine

(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine (PubChem CID 131344781) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
PubChem CID131344781
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
SMILESC=CC[C@@H](N)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H12BrNO2/c1-2-3-9(13)7-4-10-11(5-8(7)12)15-6-14-10/h2,4-5,9H,1,3,6,13H2/t9-/m1/s1
InChIKeyIONIPLIVRDAKRO-SECBINFHSA-N
XLogP2.75
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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)propane-1,3-diamine;hydrochloride
CID 171232792
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
CID 171213180
(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
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)hexan-1-amine
CID 171213184
(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
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 130699884
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945
(6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine
CID 3979653
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride
CID 171215162

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine?
The IUPAC name of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine (CID 131344781) is (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine.
What is the SMILES notation for (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine?
The canonical SMILES for (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine is C=CC[C@@H](N)c1cc2c(cc1Br)OCO2.
What is the InChIKey of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine?
The InChIKey is IONIPLIVRDAKRO-SECBINFHSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-2-3-9(13)7-4-10-11(5-8(7)12)15-6-14-10/h2,4-5,9H,1,3,6,13H2/t9-/m1/s1.
What are the key properties of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine?
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine has a molecular weight of 270.13 g/mol, XLogP of 2.75, 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)but-3-en-1-amine is sourced from PubChem (CID 131344781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).