2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine

C10H12BrNO2 — CID 117398360

IUPAC2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine
SMILESCC(CN)c1cc(Br)cc2c1OCO2
InChIInChI=1S/C10H12BrNO2/c1-6(4-12)8-2-7(11)3-9-10(8)14-5-13-9/h2-3,6H,4-5,12H2,1H3
InChIKeySVFXGQKAEDFAFW-UHFFFAOYSA-N
MW258.12 g/mol
LogP2.24
Rot. Bonds2

About 2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine

2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine (PubChem CID 117398360) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine
PubChem CID117398360
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine
SMILESCC(CN)c1cc(Br)cc2c1OCO2
InChIInChI=1S/C10H12BrNO2/c1-6(4-12)8-2-7(11)3-9-10(8)14-5-13-9/h2-3,6H,4-5,12H2,1H3
InChIKeySVFXGQKAEDFAFW-UHFFFAOYSA-N
XLogP2.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine
CID 117398356
2-(7-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
CID 117286816
3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine
CID 117468293
5-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117298493
3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117461007
2-(1-aminopropan-2-yl)-4-bromo-6-fluorophenol
CID 83900254
(E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine
CID 117393186
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117468334
3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
CID 117486415
3-(6,7-dimethyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117316750
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 117443582
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117432680

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine (CID 117398360) is 2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine is CC(CN)c1cc(Br)cc2c1OCO2.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine?
The InChIKey is SVFXGQKAEDFAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-6(4-12)8-2-7(11)3-9-10(8)14-5-13-9/h2-3,6H,4-5,12H2,1H3.
What are the key properties of 2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine?
2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine has a molecular weight of 258.12 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine is sourced from PubChem (CID 117398360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).