(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine

C10H10BrNO2 — CID 131174604

IUPAC(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine
SMILESC=C[C@@H](N)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H10BrNO2/c1-2-8(12)6-3-9-10(4-7(6)11)14-5-13-9/h2-4,8H,1,5,12H2/t8-/m1/s1
InChIKeyAXNHWGPFFJTZMG-MRVPVSSYSA-N
MW256.10 g/mol
LogP2.36
Rot. Bonds2

About (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine

(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine (PubChem CID 131174604) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine
PubChem CID131174604
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine
SMILESC=C[C@@H](N)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H10BrNO2/c1-2-8(12)6-3-9-10(4-7(6)11)14-5-13-9/h2-4,8H,1,5,12H2/t8-/m1/s1
InChIKeyAXNHWGPFFJTZMG-MRVPVSSYSA-N
XLogP2.36
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.36
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

(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 130699884
1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 83636881
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 131223734
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 131344781
(6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine
CID 3979653
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171232792
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171250775
(R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine
CID 171250777
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
CID 171213180
(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
(3R)-3-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 171213217

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
The IUPAC name of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine (CID 131174604) is (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine.
What is the SMILES notation for (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
The canonical SMILES for (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine is C=C[C@@H](N)c1cc2c(cc1Br)OCO2.
What is the InChIKey of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
The InChIKey is AXNHWGPFFJTZMG-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-2-8(12)6-3-9-10(4-7(6)11)14-5-13-9/h2-4,8H,1,5,12H2/t8-/m1/s1.
What are the key properties of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine has a molecular weight of 256.10 g/mol, XLogP of 2.36, 2 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)prop-2-en-1-amine is sourced from PubChem (CID 131174604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).