1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine

C14H19Br2NO — CID 81474158

IUPAC1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
SMILESCNC(c1cc(Br)c(C)cc1Br)C1CCOC1C
InChIInChI=1S/C14H19Br2NO/c1-8-6-13(16)11(7-12(8)15)14(17-3)10-4-5-18-9(10)2/h6-7,9-10,14,17H,4-5H2,1-3H3
InChIKeySYEUDBAHQDWFDX-UHFFFAOYSA-N
MW377.12 g/mol
LogP4.21
Rot. Bonds3

About 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine

1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine (PubChem CID 81474158) has the molecular formula C14H19Br2NO and a molecular weight of 377.12 g/mol. Its IUPAC name is 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine.

Molecular Properties

Compound Name1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
PubChem CID81474158
Molecular FormulaC14H19Br2NO
Molecular Weight377.12 g/mol
Exact Mass374.98
IUPAC Name1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
SMILESCNC(c1cc(Br)c(C)cc1Br)C1CCOC1C
InChIInChI=1S/C14H19Br2NO/c1-8-6-13(16)11(7-12(8)15)14(17-3)10-4-5-18-9(10)2/h6-7,9-10,14,17H,4-5H2,1-3H3
InChIKeySYEUDBAHQDWFDX-UHFFFAOYSA-N
XLogP4.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.12
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine?
The IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine (CID 81474158) is 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine.
What is the SMILES notation for 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine?
The canonical SMILES for 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine is CNC(c1cc(Br)c(C)cc1Br)C1CCOC1C.
What is the InChIKey of 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine?
The InChIKey is SYEUDBAHQDWFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO/c1-8-6-13(16)11(7-12(8)15)14(17-3)10-4-5-18-9(10)2/h6-7,9-10,14,17H,4-5H2,1-3H3.
What are the key properties of 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine?
1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine has a molecular weight of 377.12 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine is sourced from PubChem (CID 81474158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).