[2-(5-bromo-2-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methanamine

C12H16BrNO3 — CID 82124722

IUPAC[2-(5-bromo-2-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methanamine
SMILESCOc1ccc(Br)cc1C1(C)OCC(CN)O1
InChIInChI=1S/C12H16BrNO3/c1-12(16-7-9(6-14)17-12)10-5-8(13)3-4-11(10)15-2/h3-5,9H,6-7,14H2,1-2H3
InChIKeyKXEOPEJDFNGLRY-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.00
Rot. Bonds3

About [2-(5-bromo-2-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methanamine

[2-(5-bromo-2-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methanamine (PubChem CID 82124722) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is [2-(5-bromo-2-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methanamine.

Molecular Properties

Compound Name[2-(5-bromo-2-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methanamine
PubChem CID82124722
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name[2-(5-bromo-2-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methanamine
SMILESCOc1ccc(Br)cc1C1(C)OCC(CN)O1
InChIInChI=1S/C12H16BrNO3/c1-12(16-7-9(6-14)17-12)10-5-8(13)3-4-11(10)15-2/h3-5,9H,6-7,14H2,1-2H3
InChIKeyKXEOPEJDFNGLRY-UHFFFAOYSA-N
XLogP2.00
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methanamine?
The IUPAC name of [2-(5-bromo-2-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methanamine (CID 82124722) is [2-(5-bromo-2-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methanamine.
What is the SMILES notation for [2-(5-bromo-2-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methanamine?
The canonical SMILES for [2-(5-bromo-2-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methanamine is COc1ccc(Br)cc1C1(C)OCC(CN)O1.
What is the InChIKey of [2-(5-bromo-2-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methanamine?
The InChIKey is KXEOPEJDFNGLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-12(16-7-9(6-14)17-12)10-5-8(13)3-4-11(10)15-2/h3-5,9H,6-7,14H2,1-2H3.
What are the key properties of [2-(5-bromo-2-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methanamine?
[2-(5-bromo-2-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methanamine has a molecular weight of 302.17 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromo-2-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methanamine is sourced from PubChem (CID 82124722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).