4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine

C13H19BrN2O — CID 114088490

IUPAC4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine
SMILESCC1CCC(CN(C)c2ccc(Br)cc2N)O1
InChIInChI=1S/C13H19BrN2O/c1-9-3-5-11(17-9)8-16(2)13-6-4-10(14)7-12(13)15/h4,6-7,9,11H,3,5,8,15H2,1-2H3
InChIKeyDOZQFEKRAXNTTJ-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.04
Rot. Bonds3

About 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine

4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine (PubChem CID 114088490) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine
PubChem CID114088490
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine
SMILESCC1CCC(CN(C)c2ccc(Br)cc2N)O1
InChIInChI=1S/C13H19BrN2O/c1-9-3-5-11(17-9)8-16(2)13-6-4-10(14)7-12(13)15/h4,6-7,9,11H,3,5,8,15H2,1-2H3
InChIKeyDOZQFEKRAXNTTJ-UHFFFAOYSA-N
XLogP3.04
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.04
H-Bond Donors ≤ 51
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 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine (CID 114088490) is 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine is CC1CCC(CN(C)c2ccc(Br)cc2N)O1.
What is the InChIKey of 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine?
The InChIKey is DOZQFEKRAXNTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-9-3-5-11(17-9)8-16(2)13-6-4-10(14)7-12(13)15/h4,6-7,9,11H,3,5,8,15H2,1-2H3.
What are the key properties of 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine?
4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine has a molecular weight of 299.21 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 114088490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).