2-bromo-1-N-(2,3-dimethyloxolan-3-yl)-5-methylbenzene-1,4-diamine

C13H19BrN2O — CID 114095308

IUPAC2-bromo-1-N-(2,3-dimethyloxolan-3-yl)-5-methylbenzene-1,4-diamine
SMILESCc1cc(NC2(C)CCOC2C)c(Br)cc1N
InChIInChI=1S/C13H19BrN2O/c1-8-6-12(10(14)7-11(8)15)16-13(3)4-5-17-9(13)2/h6-7,9,16H,4-5,15H2,1-3H3
InChIKeyITVQDKCFRQNPPM-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.32
Rot. Bonds2

About 2-bromo-1-N-(2,3-dimethyloxolan-3-yl)-5-methylbenzene-1,4-diamine

2-bromo-1-N-(2,3-dimethyloxolan-3-yl)-5-methylbenzene-1,4-diamine (PubChem CID 114095308) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-bromo-1-N-(2,3-dimethyloxolan-3-yl)-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-(2,3-dimethyloxolan-3-yl)-5-methylbenzene-1,4-diamine
PubChem CID114095308
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name2-bromo-1-N-(2,3-dimethyloxolan-3-yl)-5-methylbenzene-1,4-diamine
SMILESCc1cc(NC2(C)CCOC2C)c(Br)cc1N
InChIInChI=1S/C13H19BrN2O/c1-8-6-12(10(14)7-11(8)15)16-13(3)4-5-17-9(13)2/h6-7,9,16H,4-5,15H2,1-3H3
InChIKeyITVQDKCFRQNPPM-UHFFFAOYSA-N
XLogP3.32
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-(2,3-dimethyloxolan-3-yl)-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-(2,3-dimethyloxolan-3-yl)-5-methylbenzene-1,4-diamine (CID 114095308) is 2-bromo-1-N-(2,3-dimethyloxolan-3-yl)-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-(2,3-dimethyloxolan-3-yl)-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-(2,3-dimethyloxolan-3-yl)-5-methylbenzene-1,4-diamine is Cc1cc(NC2(C)CCOC2C)c(Br)cc1N.
What is the InChIKey of 2-bromo-1-N-(2,3-dimethyloxolan-3-yl)-5-methylbenzene-1,4-diamine?
The InChIKey is ITVQDKCFRQNPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-8-6-12(10(14)7-11(8)15)16-13(3)4-5-17-9(13)2/h6-7,9,16H,4-5,15H2,1-3H3.
What are the key properties of 2-bromo-1-N-(2,3-dimethyloxolan-3-yl)-5-methylbenzene-1,4-diamine?
2-bromo-1-N-(2,3-dimethyloxolan-3-yl)-5-methylbenzene-1,4-diamine has a molecular weight of 299.21 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-(2,3-dimethyloxolan-3-yl)-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 114095308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).