4-bromo-2-N-[(2-ethyloxolan-3-yl)methyl]benzene-1,2-diamine

C13H19BrN2O — CID 114104779

IUPAC4-bromo-2-N-[(2-ethyloxolan-3-yl)methyl]benzene-1,2-diamine
SMILESCCC1OCCC1CNc1cc(Br)ccc1N
InChIInChI=1S/C13H19BrN2O/c1-2-13-9(5-6-17-13)8-16-12-7-10(14)3-4-11(12)15/h3-4,7,9,13,16H,2,5-6,8,15H2,1H3
InChIKeyPKHFNXNHJPPZBQ-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.26
Rot. Bonds4

About 4-bromo-2-N-[(2-ethyloxolan-3-yl)methyl]benzene-1,2-diamine

4-bromo-2-N-[(2-ethyloxolan-3-yl)methyl]benzene-1,2-diamine (PubChem CID 114104779) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 4-bromo-2-N-[(2-ethyloxolan-3-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[(2-ethyloxolan-3-yl)methyl]benzene-1,2-diamine
PubChem CID114104779
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name4-bromo-2-N-[(2-ethyloxolan-3-yl)methyl]benzene-1,2-diamine
SMILESCCC1OCCC1CNc1cc(Br)ccc1N
InChIInChI=1S/C13H19BrN2O/c1-2-13-9(5-6-17-13)8-16-12-7-10(14)3-4-11(12)15/h3-4,7,9,13,16H,2,5-6,8,15H2,1H3
InChIKeyPKHFNXNHJPPZBQ-UHFFFAOYSA-N
XLogP3.26
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.26
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 4-bromo-2-N-[(2-ethyloxolan-3-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[(2-ethyloxolan-3-yl)methyl]benzene-1,2-diamine (CID 114104779) is 4-bromo-2-N-[(2-ethyloxolan-3-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[(2-ethyloxolan-3-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[(2-ethyloxolan-3-yl)methyl]benzene-1,2-diamine is CCC1OCCC1CNc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-N-[(2-ethyloxolan-3-yl)methyl]benzene-1,2-diamine?
The InChIKey is PKHFNXNHJPPZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-2-13-9(5-6-17-13)8-16-12-7-10(14)3-4-11(12)15/h3-4,7,9,13,16H,2,5-6,8,15H2,1H3.
What are the key properties of 4-bromo-2-N-[(2-ethyloxolan-3-yl)methyl]benzene-1,2-diamine?
4-bromo-2-N-[(2-ethyloxolan-3-yl)methyl]benzene-1,2-diamine has a molecular weight of 299.21 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[(2-ethyloxolan-3-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 114104779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).