[2-(4-bromo-3-methylphenyl)-1,3-dioxolan-4-yl]methanamine

C11H14BrNO2 — CID 82778732

IUPAC[2-(4-bromo-3-methylphenyl)-1,3-dioxolan-4-yl]methanamine
SMILESCc1cc(C2OCC(CN)O2)ccc1Br
InChIInChI=1S/C11H14BrNO2/c1-7-4-8(2-3-10(7)12)11-14-6-9(5-13)15-11/h2-4,9,11H,5-6,13H2,1H3
InChIKeyQQZAVIPKZNAGJO-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.13
Rot. Bonds2

About [2-(4-bromo-3-methylphenyl)-1,3-dioxolan-4-yl]methanamine

[2-(4-bromo-3-methylphenyl)-1,3-dioxolan-4-yl]methanamine (PubChem CID 82778732) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is [2-(4-bromo-3-methylphenyl)-1,3-dioxolan-4-yl]methanamine.

Molecular Properties

Compound Name[2-(4-bromo-3-methylphenyl)-1,3-dioxolan-4-yl]methanamine
PubChem CID82778732
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name[2-(4-bromo-3-methylphenyl)-1,3-dioxolan-4-yl]methanamine
SMILESCc1cc(C2OCC(CN)O2)ccc1Br
InChIInChI=1S/C11H14BrNO2/c1-7-4-8(2-3-10(7)12)11-14-6-9(5-13)15-11/h2-4,9,11H,5-6,13H2,1H3
InChIKeyQQZAVIPKZNAGJO-UHFFFAOYSA-N
XLogP2.13
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylphenyl)-1,3-dioxolan-4-yl]methanamine?
The IUPAC name of [2-(4-bromo-3-methylphenyl)-1,3-dioxolan-4-yl]methanamine (CID 82778732) is [2-(4-bromo-3-methylphenyl)-1,3-dioxolan-4-yl]methanamine.
What is the SMILES notation for [2-(4-bromo-3-methylphenyl)-1,3-dioxolan-4-yl]methanamine?
The canonical SMILES for [2-(4-bromo-3-methylphenyl)-1,3-dioxolan-4-yl]methanamine is Cc1cc(C2OCC(CN)O2)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylphenyl)-1,3-dioxolan-4-yl]methanamine?
The InChIKey is QQZAVIPKZNAGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-7-4-8(2-3-10(7)12)11-14-6-9(5-13)15-11/h2-4,9,11H,5-6,13H2,1H3.
What are the key properties of [2-(4-bromo-3-methylphenyl)-1,3-dioxolan-4-yl]methanamine?
[2-(4-bromo-3-methylphenyl)-1,3-dioxolan-4-yl]methanamine has a molecular weight of 272.14 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylphenyl)-1,3-dioxolan-4-yl]methanamine is sourced from PubChem (CID 82778732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).