1-(7-bromo-1,3-benzodioxol-5-yl)propan-2-amine

C10H12BrNO2 — CID 43143800

IUPAC1-(7-bromo-1,3-benzodioxol-5-yl)propan-2-amine
SMILESCC(N)Cc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C10H12BrNO2/c1-6(12)2-7-3-8(11)10-9(4-7)13-5-14-10/h3-4,6H,2,5,12H2,1H3
InChIKeyNMTYUCIFJPRQCV-UHFFFAOYSA-N
MW258.12 g/mol
LogP2.07
Rot. Bonds2

About 1-(7-bromo-1,3-benzodioxol-5-yl)propan-2-amine

1-(7-bromo-1,3-benzodioxol-5-yl)propan-2-amine (PubChem CID 43143800) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 1-(7-bromo-1,3-benzodioxol-5-yl)propan-2-amine.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzodioxol-5-yl)propan-2-amine
PubChem CID43143800
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name1-(7-bromo-1,3-benzodioxol-5-yl)propan-2-amine
SMILESCC(N)Cc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C10H12BrNO2/c1-6(12)2-7-3-8(11)10-9(4-7)13-5-14-10/h3-4,6H,2,5,12H2,1H3
InChIKeyNMTYUCIFJPRQCV-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)propan-2-amine?
The IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)propan-2-amine (CID 43143800) is 1-(7-bromo-1,3-benzodioxol-5-yl)propan-2-amine.
What is the SMILES notation for 1-(7-bromo-1,3-benzodioxol-5-yl)propan-2-amine?
The canonical SMILES for 1-(7-bromo-1,3-benzodioxol-5-yl)propan-2-amine is CC(N)Cc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 1-(7-bromo-1,3-benzodioxol-5-yl)propan-2-amine?
The InChIKey is NMTYUCIFJPRQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-6(12)2-7-3-8(11)10-9(4-7)13-5-14-10/h3-4,6H,2,5,12H2,1H3.
What are the key properties of 1-(7-bromo-1,3-benzodioxol-5-yl)propan-2-amine?
1-(7-bromo-1,3-benzodioxol-5-yl)propan-2-amine has a molecular weight of 258.12 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,3-benzodioxol-5-yl)propan-2-amine is sourced from PubChem (CID 43143800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).