2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine

C10H12BrNO2 — CID 117398356

IUPAC2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine
SMILESCC(CN)c1ccc2c(c1Br)OCO2
InChIInChI=1S/C10H12BrNO2/c1-6(4-12)7-2-3-8-10(9(7)11)14-5-13-8/h2-3,6H,4-5,12H2,1H3
InChIKeyISHIWKIRQMUXSS-UHFFFAOYSA-N
MW258.12 g/mol
LogP2.24
Rot. Bonds2

About 2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine

2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine (PubChem CID 117398356) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine.

Molecular Properties

Compound Name2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine
PubChem CID117398356
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine
SMILESCC(CN)c1ccc2c(c1Br)OCO2
InChIInChI=1S/C10H12BrNO2/c1-6(4-12)7-2-3-8-10(9(7)11)14-5-13-8/h2-3,6H,4-5,12H2,1H3
InChIKeyISHIWKIRQMUXSS-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-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117432680
2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine
CID 117398360
5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol
CID 130632951
2-(5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117343376
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117398310
3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117381011
3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117461007
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356342
5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol
CID 130739560
3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
CID 117486415
3-(5-methyl-1,3-benzodioxol-4-yl)butan-1-amine
CID 117296343
1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanamine
CID 117298689

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine?
The IUPAC name of 2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine (CID 117398356) is 2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine.
What is the SMILES notation for 2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine?
The canonical SMILES for 2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine is CC(CN)c1ccc2c(c1Br)OCO2.
What is the InChIKey of 2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine?
The InChIKey is ISHIWKIRQMUXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-6(4-12)7-2-3-8-10(9(7)11)14-5-13-8/h2-3,6H,4-5,12H2,1H3.
What are the key properties of 2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine?
2-(4-bromo-1,3-benzodioxol-5-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-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine is sourced from PubChem (CID 117398356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).